####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xtn201215
_database_code_depnum_ccdc_archive 'CCDC 2123624'
loop_
_audit_author_name
_audit_author_address
'Nishiuchi T.'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nishiuchit13@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H67 Si'
_chemical_formula_sum            'C72 H67 Si'
_chemical_formula_weight         960.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C91 H67'
_chemical_oxdiff_usercomment     TAntM_Diels-Alder
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7578(7)
_cell_length_b                   16.3981(5)
_cell_length_c                   22.2474(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.503(4)
_cell_angle_gamma                90
_cell_volume                     5418.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15863
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      30.5400
_cell_measurement_theta_min      1.5710
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.868
_diffrn_reflns_theta_min         1.576
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  67.00   0.50    3.39    --   -7.01  57.00   0.00  192
  2  ω     -9.00  87.00   0.50    3.39    --   12.33  57.00 -60.00  192
  3  ω    -16.00  87.00   0.50    3.39    --   12.33  77.00-180.00  206
  4  ω     -9.00  87.00   0.50    3.39    --   12.33  57.00  60.00  192
  5  ω    -11.00  52.00   0.50    3.39    --   12.33 -99.00 -90.00  126
  6  ω     21.00  69.00   0.50    3.39    --   12.33-131.00-169.00   96
  7  ω    -11.00  14.00   0.50    3.39    --   12.33 -99.00 120.00   50
  8  ω     24.00  74.00   0.50    3.39    --   12.33-138.00  14.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0309912000
_diffrn_orient_matrix_UB_12      0.0301379000
_diffrn_orient_matrix_UB_13      -0.0023997000
_diffrn_orient_matrix_UB_21      -0.0307940000
_diffrn_orient_matrix_UB_22      0.0310122000
_diffrn_orient_matrix_UB_23      0.0011430000
_diffrn_orient_matrix_UB_31      0.0192623000
_diffrn_orient_matrix_UB_32      0.0010774000
_diffrn_orient_matrix_UB_33      0.0337283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8404
_reflns_number_total             14510
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         14510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.9572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01T(H01), C01V(H2), C01X(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01G(H01G), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
2.c Idealised Me refined as rotating group:
 C01M(H01E,H01F,H01M), C01N(H01N,H01O,H01P), C01O(H01Q,H01R,H01S), C01P(H01T,
 H01U,H01V), C01Q(H01W,H01X,H01Y), C01S(H01Z,H,HA), C01U(H1,HB,HC), C01W(H3,HD,
 HE), C01Y(H5,HF,HG), C01Z(H6,HH,HI), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.24080(4) 0.17288(3) 0.48925(3) 0.03562(16) Uani 1 1 d . . . . .
C002 C 0.33230(12) 0.85071(11) 0.65160(8) 0.0231(4) Uani 1 1 d . . . . .
C003 C 0.25883(12) 0.75145(10) 0.56537(8) 0.0216(4) Uani 1 1 d . . . . .
C004 C 0.25277(12) 0.70927(11) 0.50564(8) 0.0211(4) Uani 1 1 d . . . . .
C005 C 0.20406(12) 0.72533(10) 0.60171(8) 0.0218(4) Uani 1 1 d . . . . .
C006 C 0.32212(12) 0.81566(11) 0.59014(8) 0.0226(4) Uani 1 1 d . . . . .
C007 C 0.24583(12) 0.75657(10) 0.44766(8) 0.0218(4) Uani 1 1 d . . . . .
C008 C 0.18134(12) 0.82040(10) 0.42541(8) 0.0223(4) Uani 1 1 d . . . . .
C009 C 0.28388(13) 0.81826(11) 0.68936(8) 0.0231(4) Uani 1 1 d . . . . .
C00A C 0.30218(12) 0.73624(11) 0.41115(8) 0.0234(4) Uani 1 1 d . . . . .
C00B C 0.21891(12) 0.75732(11) 0.66431(8) 0.0227(4) Uani 1 1 d . . . . .
C00C C 0.16852(12) 0.85766(11) 0.36407(8) 0.0236(4) Uani 1 1 d . . . . .
C00D C 0.21790(13) 0.83015(11) 0.32544(8) 0.0244(4) Uani 1 1 d . . . . .
C00E C 0.13283(13) 0.66764(11) 0.57790(9) 0.0252(4) Uani 1 1 d . . . . .
H00E H 0.118717 0.648341 0.535420 0.030 Uiso 1 1 calc R U . . .
C00F C 0.31061(12) 0.57329(11) 0.55665(8) 0.0223(4) Uani 1 1 d . . . . .
C00G C 0.25382(12) 0.62081(11) 0.50353(8) 0.0221(4) Uani 1 1 d . . . . .
C00H C 0.30927(13) 0.48595(11) 0.55444(9) 0.0249(4) Uani 1 1 d . . . . .
C00I C 0.19732(12) 0.57681(11) 0.44810(8) 0.0228(4) Uani 1 1 d . . . . .
C00J C 0.13074(13) 0.61572(12) 0.39636(9) 0.0285(4) Uani 1 1 d . . . . .
H00J H 0.121958 0.672834 0.398430 0.034 Uiso 1 1 calc R U . . .
C00K C 0.28081(13) 0.91616(12) 0.77684(9) 0.0267(4) Uani 1 1 d . . . . .
C00L C 0.20156(13) 0.48968(11) 0.44510(9) 0.0255(4) Uani 1 1 d . . . . .
C00M C 0.28651(13) 0.77225(11) 0.34961(8) 0.0248(4) Uani 1 1 d . . . . .
C00N C 0.10203(13) 0.92028(11) 0.34236(9) 0.0260(4) Uani 1 1 d . . . . .
H00N H 0.094643 0.946456 0.302836 0.031 Uiso 1 1 calc R U . . .
C00O C 0.37657(13) 0.68155(11) 0.43433(9) 0.0264(4) Uani 1 1 d . . . . .
H00O H 0.390005 0.658895 0.475772 0.032 Uiso 1 1 calc R U . . .
C00P C 0.12114(13) 0.84437(11) 0.45783(9) 0.0266(4) Uani 1 1 d . . . . .
H00P H 0.125390 0.818269 0.496850 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.37433(13) 0.60936(12) 0.61163(9) 0.0278(4) Uani 1 1 d . . . . .
H00Q H 0.380799 0.666999 0.613413 0.033 Uiso 1 1 calc R U . . .
C00R C 0.39648(13) 0.91454(11) 0.67532(9) 0.0262(4) Uani 1 1 d . . . . .
H00R H 0.401179 0.939653 0.714781 0.031 Uiso 1 1 calc R U . . .
C00S C 0.40443(13) 0.81878(12) 0.86641(9) 0.0296(4) Uani 1 1 d . . . . .
H00S H 0.445180 0.784698 0.897312 0.036 Uiso 1 1 calc R U . . .
C00T C 0.42642(14) 0.56374(12) 0.66186(9) 0.0307(4) Uani 1 1 d . . . . .
H00T H 0.467650 0.590082 0.697854 0.037 Uiso 1 1 calc R U . . .
C00U C 0.37158(13) 0.79314(12) 0.80332(9) 0.0264(4) Uani 1 1 d . . . . .
C00V C 0.31042(13) 0.84322(11) 0.75801(8) 0.0237(4) Uani 1 1 d . . . . .
C00W C 0.05780(13) 0.90335(12) 0.43486(9) 0.0293(4) Uani 1 1 d . . . . .
H00W H 0.019121 0.917778 0.458020 0.035 Uiso 1 1 calc R U . . .
C00X C 0.16750(13) 0.72586(12) 0.70135(9) 0.0282(4) Uani 1 1 d . . . . .
H00X H 0.178259 0.745867 0.743324 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.19020(13) 0.85687(11) 0.25688(9) 0.0262(4) Uani 1 1 d . . . . .
C00Z C 0.14796(14) 0.44822(12) 0.38895(9) 0.0322(5) Uani 1 1 d . . . . .
H00Z H 0.153238 0.390720 0.386334 0.039 Uiso 1 1 calc R U . . .
C010 C 0.13511(13) 0.80389(12) 0.21023(9) 0.0285(4) Uani 1 1 d . . . . .
C011 C 0.21432(13) 0.93316(12) 0.23917(9) 0.0292(4) Uani 1 1 d . . . . .
C012 C 0.25604(13) 0.44529(12) 0.49863(9) 0.0274(4) Uani 1 1 d . . . . .
C013 C 0.04912(13) 0.94333(11) 0.37674(9) 0.0298(4) Uani 1 1 d . . . . .
H013 H 0.006552 0.986064 0.361822 0.036 Uiso 1 1 calc R U . . .
C014 C 0.31681(13) 0.94024(12) 0.84053(9) 0.0294(4) Uani 1 1 d . . . . .
H014 H 0.297897 0.990401 0.853303 0.035 Uiso 1 1 calc R U . . .
C015 C 0.38405(13) 0.84241(12) 0.55998(9) 0.0291(4) Uani 1 1 d . . . . .
H015 H 0.381965 0.817980 0.520789 0.035 Uiso 1 1 calc R U . . .
C016 C 0.10258(14) 0.83054(12) 0.14738(9) 0.0306(4) Uani 1 1 d . . . . .
H016 H 0.066252 0.794692 0.115622 0.037 Uiso 1 1 calc R U . . .
C017 C 0.10347(14) 0.66775(13) 0.67744(9) 0.0331(5) Uani 1 1 d . . . . .
H017 H 0.071459 0.646180 0.703248 0.040 Uiso 1 1 calc R U . . .
C018 C 0.37921(13) 0.89305(12) 0.88549(9) 0.0296(4) Uani 1 1 d . . . . .
C019 C 0.07895(14) 0.57372(12) 0.34376(9) 0.0315(5) Uani 1 1 d . . . . .
H019 H 0.035468 0.601953 0.310075 0.038 Uiso 1 1 calc R U . . .
C01A C 0.36376(14) 0.44052(12) 0.60797(9) 0.0302(4) Uani 1 1 d . . . . .
H01A H 0.361034 0.382639 0.606755 0.036 Uiso 1 1 calc R U . . .
C01B C 0.41956(14) 0.47827(12) 0.66076(9) 0.0321(5) Uani 1 1 d . . . . .
H01B H 0.453708 0.447102 0.696685 0.039 Uiso 1 1 calc R U . . .
C01C C 0.08438(14) 0.63933(12) 0.61416(9) 0.0306(4) Uani 1 1 d . . . . .
H01C H 0.037799 0.600521 0.596964 0.037 Uiso 1 1 calc R U . . .
C01D C 0.08964(14) 0.48899(12) 0.33920(9) 0.0332(5) Uani 1 1 d . . . . .
H01D H 0.056215 0.460561 0.301525 0.040 Uiso 1 1 calc R U . . .
C01E C 0.12132(13) 0.90784(13) 0.12930(9) 0.0310(4) Uani 1 1 d . . . . .
C01F C 0.25601(14) 0.35815(12) 0.49623(9) 0.0325(5) Uani 1 1 d . . . . .
C01G C 0.45070(14) 0.94020(12) 0.64319(9) 0.0317(5) Uani 1 1 d . . . . .
H01G H 0.491666 0.983809 0.659368 0.038 Uiso 1 1 calc R U . . .
C01H C 0.42878(14) 0.66096(13) 0.39866(9) 0.0331(5) Uani 1 1 d . . . . .
H01H H 0.477664 0.624249 0.415327 0.040 Uiso 1 1 calc R U . . .
C01I C 0.17880(14) 0.95727(12) 0.17521(9) 0.0318(5) Uani 1 1 d . . . . .
H01I H 0.194744 1.009079 0.163119 0.038 Uiso 1 1 calc R U . . .
C01J C 0.44602(14) 0.90169(13) 0.58538(10) 0.0346(5) Uani 1 1 d . . . . .
H01J H 0.486568 0.917359 0.564024 0.042 Uiso 1 1 calc R U . . .
C01K C 0.41044(15) 0.69403(14) 0.33696(10) 0.0373(5) Uani 1 1 d . . . . .
H01K H 0.446091 0.678430 0.311857 0.045 Uiso 1 1 calc R U . . .
C01L C 0.34223(14) 0.74788(13) 0.31352(9) 0.0336(5) Uani 1 1 d . . . . .
H01L H 0.331114 0.769992 0.272123 0.040 Uiso 1 1 calc R U . . .
C01M C 0.40412(15) 0.71381(13) 0.78441(10) 0.0374(5) Uani 1 1 d . . . . .
H01E H 0.453605 0.692276 0.820545 0.056 Uiso 1 1 calc R U . . .
H01F H 0.425350 0.723228 0.748304 0.056 Uiso 1 1 calc R U . . .
H01M H 0.354544 0.674381 0.772098 0.056 Uiso 1 1 calc R U . . .
C01N C 0.42366(15) 0.92231(14) 0.95310(9) 0.0384(5) Uani 1 1 d . . . . .
H01N H 0.420200 0.879434 0.982875 0.058 Uiso 1 1 calc R U . . .
H01O H 0.392713 0.971256 0.960343 0.058 Uiso 1 1 calc R U . . .
H01P H 0.486922 0.935248 0.959955 0.058 Uiso 1 1 calc R U . . .
C01O C 0.21373(16) 0.96984(13) 0.72935(10) 0.0390(5) Uani 1 1 d . . . . .
H01Q H 0.242207 0.994979 0.700938 0.059 Uiso 1 1 calc R U . . .
H01R H 0.193073 1.012568 0.752011 0.059 Uiso 1 1 calc R U . . .
H01S H 0.162190 0.936952 0.704175 0.059 Uiso 1 1 calc R U . . .
C01P C 0.07572(15) 0.93721(14) 0.06176(9) 0.0388(5) Uani 1 1 d . . . . .
H01T H 0.012646 0.950222 0.055516 0.058 Uiso 1 1 calc R U . . .
H01U H 0.078500 0.894336 0.031791 0.058 Uiso 1 1 calc R U . . .
H01V H 0.106445 0.986120 0.054195 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.10998(16) 0.72088(13) 0.22728(10) 0.0405(5) Uani 1 1 d . . . . .
H01W H 0.162796 0.685111 0.238440 0.061 Uiso 1 1 calc R U . . .
H01X H 0.062152 0.697940 0.190774 0.061 Uiso 1 1 calc R U . . .
H01Y H 0.088583 0.725396 0.263759 0.061 Uiso 1 1 calc R U . . .
C01R C 0.25342(15) 0.28434(13) 0.49410(10) 0.0392(5) Uani 1 1 d . . . . .
C01S C 0.27730(16) 0.98919(14) 0.28729(10) 0.0430(6) Uani 1 1 d . . . . .
H01Z H 0.243791 1.018942 0.310325 0.064 Uiso 1 1 calc R U . . .
H H 0.304016 1.028074 0.265302 0.064 Uiso 1 1 calc R U . . .
HA H 0.325113 0.957031 0.317556 0.064 Uiso 1 1 calc R U . . .
C01T C 0.20776(17) 0.14155(13) 0.55951(10) 0.0411(5) Uani 1 1 d . . . . .
H01 H 0.150280 0.170854 0.554935 0.049 Uiso 1 1 calc R U . . .
C01U C 0.18641(18) 0.05000(14) 0.55979(11) 0.0484(6) Uani 1 1 d . . . . .
H1 H 0.144908 0.034072 0.517809 0.073 Uiso 1 1 calc R U . . .
HB H 0.158481 0.039109 0.592282 0.073 Uiso 1 1 calc R U . . .
HC H 0.242238 0.018516 0.569463 0.073 Uiso 1 1 calc R U . . .
C01V C 0.14553(18) 0.14932(14) 0.41330(11) 0.0500(6) Uani 1 1 d . . . . .
H2 H 0.143753 0.088687 0.408246 0.060 Uiso 1 1 calc R U . . .
C01W C 0.2752(2) 0.16788(17) 0.62468(11) 0.0577(7) Uani 1 1 d . . . . .
H3 H 0.331831 0.137970 0.632899 0.086 Uiso 1 1 calc R U . . .
HD H 0.249948 0.155788 0.658404 0.086 Uiso 1 1 calc R U . . .
HE H 0.286705 0.226555 0.624068 0.086 Uiso 1 1 calc R U . . .
C01X C 0.34705(19) 0.12813(15) 0.48332(14) 0.0583(7) Uani 1 1 d . . . . .
H4 H 0.355704 0.157087 0.446233 0.070 Uiso 1 1 calc R U . . .
C01Y C 0.33868(19) 0.03994(15) 0.46395(13) 0.0581(7) Uani 1 1 d . . . . .
H5 H 0.325108 0.007312 0.496516 0.087 Uiso 1 1 calc R U . . .
HF H 0.395445 0.021262 0.459637 0.087 Uiso 1 1 calc R U . . .
HG H 0.290021 0.033703 0.423048 0.087 Uiso 1 1 calc R U . . .
C01Z C 0.1635(3) 0.18504(17) 0.35452(12) 0.0800(11) Uani 1 1 d . . . . .
H6 H 0.164323 0.244719 0.357039 0.120 Uiso 1 1 calc R U . . .
HH H 0.115762 0.167624 0.315654 0.120 Uiso 1 1 calc R U . . .
HI H 0.221757 0.165477 0.353516 0.120 Uiso 1 1 calc R U . . .
C020 C 0.0538(2) 0.1751(2) 0.41641(15) 0.0827(10) Uani 1 1 d . . . . .
H02A H 0.041014 0.144480 0.450260 0.124 Uiso 1 1 calc R U . . .
H02B H 0.007053 0.163626 0.375438 0.124 Uiso 1 1 calc R U . . .
H02C H 0.054548 0.233577 0.425533 0.124 Uiso 1 1 calc R U . . .
C021 C 0.4315(2) 0.1483(2) 0.53880(18) 0.0892(12) Uani 1 1 d . . . . .
H02D H 0.437956 0.207611 0.543411 0.134 Uiso 1 1 calc R U . . .
H02E H 0.484134 0.125465 0.530713 0.134 Uiso 1 1 calc R U . . .
H02F H 0.426850 0.124776 0.578089 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C01R 1.838(2) . ?
Si01 C01T 1.877(2) . ?
Si01 C01V 1.888(2) . ?
Si01 C01X 1.873(3) . ?
C002 C006 1.442(2) . ?
C002 C009 1.414(3) . ?
C002 C00R 1.428(3) . ?
C003 C004 1.473(2) . ?
C003 C005 1.431(3) . ?
C003 C006 1.428(3) . ?
C004 C007 1.478(2) . ?
C004 C00G 1.452(3) . ?
C005 C00B 1.433(2) . ?
C005 C00E 1.428(3) . ?
C006 C015 1.426(3) . ?
C007 C008 1.427(2) . ?
C007 C00A 1.428(3) . ?
C008 C00C 1.447(2) . ?
C008 C00P 1.425(3) . ?
C009 C00B 1.406(3) . ?
C009 C00V 1.500(2) . ?
C00A C00M 1.435(2) . ?
C00A C00O 1.428(3) . ?
C00B C00X 1.431(3) . ?
C00C C00D 1.412(3) . ?
C00C C00N 1.431(3) . ?
C00D C00M 1.404(3) . ?
C00D C00Y 1.505(2) . ?
C00E H00E 0.9500 . ?
C00E C01C 1.364(3) . ?
C00F C00G 1.449(2) . ?
C00F C00H 1.433(2) . ?
C00F C00Q 1.426(3) . ?
C00G C00I 1.449(2) . ?
C00H C012 1.412(3) . ?
C00H C01A 1.424(3) . ?
C00I C00J 1.424(3) . ?
C00I C00L 1.433(2) . ?
C00J H00J 0.9500 . ?
C00J C019 1.368(3) . ?
C00K C00V 1.398(3) . ?
C00K C014 1.396(3) . ?
C00K C01O 1.504(3) . ?
C00L C00Z 1.425(3) . ?
C00L C012 1.415(3) . ?
C00M C01L 1.430(3) . ?
C00N H00N 0.9500 . ?
C00N C013 1.360(3) . ?
C00O H00O 0.9500 . ?
C00O C01H 1.362(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.361(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.367(3) . ?
C00R H00R 0.9500 . ?
C00R C01G 1.351(3) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.389(3) . ?
C00S C018 1.391(3) . ?
C00T H00T 0.9500 . ?
C00T C01B 1.405(3) . ?
C00U C00V 1.404(3) . ?
C00U C01M 1.509(3) . ?
C00W H00W 0.9500 . ?
C00W C013 1.415(3) . ?
C00X H00X 0.9500 . ?
C00X C017 1.360(3) . ?
C00Y C010 1.408(3) . ?
C00Y C011 1.402(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.355(3) . ?
C010 C016 1.389(3) . ?
C010 C01Q 1.501(3) . ?
C011 C01I 1.401(3) . ?
C011 C01S 1.505(3) . ?
C012 C01F 1.430(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C018 1.382(3) . ?
C015 H015 0.9500 . ?
C015 C01J 1.360(3) . ?
C016 H016 0.9500 . ?
C016 C01E 1.391(3) . ?
C017 H017 0.9500 . ?
C017 C01C 1.417(3) . ?
C018 C01N 1.510(3) . ?
C019 H019 0.9500 . ?
C019 C01D 1.407(3) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.359(3) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E C01I 1.379(3) . ?
C01E C01P 1.512(3) . ?
C01F C01R 1.211(3) . ?
C01G H01G 0.9500 . ?
C01G C01J 1.413(3) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.413(3) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C01L 1.354(3) . ?
C01L H01L 0.9500 . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M H01M 0.9800 . ?
C01N H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01O H01Q 0.9800 . ?
C01O H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
C01P H01V 0.9800 . ?
C01Q H01W 0.9800 . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01S H01Z 0.9800 . ?
C01S H 0.9800 . ?
C01S HA 0.9800 . ?
C01T H01 1.0000 . ?
C01T C01U 1.539(3) . ?
C01T C01W 1.546(3) . ?
C01U H1 0.9800 . ?
C01U HB 0.9800 . ?
C01U HC 0.9800 . ?
C01V H2 1.0000 . ?
C01V C01Z 1.543(4) . ?
C01V C020 1.529(4) . ?
C01W H3 0.9800 . ?
C01W HD 0.9800 . ?
C01W HE 0.9800 . ?
C01X H4 1.0000 . ?
C01X C01Y 1.502(3) . ?
C01X C021 1.519(4) . ?
C01Y H5 0.9800 . ?
C01Y HF 0.9800 . ?
C01Y HG 0.9800 . ?
C01Z H6 0.9800 . ?
C01Z HH 0.9800 . ?
C01Z HI 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01R Si01 C01T 106.14(10) . . ?
C01R Si01 C01V 107.11(10) . . ?
C01R Si01 C01X 108.19(11) . . ?
C01T Si01 C01V 109.30(12) . . ?
C01X Si01 C01T 117.04(13) . . ?
C01X Si01 C01V 108.63(12) . . ?
C009 C002 C006 120.14(16) . . ?
C009 C002 C00R 120.83(16) . . ?
C00R C002 C006 118.89(17) . . ?
C005 C003 C004 119.97(16) . . ?
C006 C003 C004 121.40(16) . . ?
C006 C003 C005 118.55(16) . . ?
C003 C004 C007 120.32(16) . . ?
C00G C004 C003 120.03(15) . . ?
C00G C004 C007 119.65(15) . . ?
C003 C005 C00B 120.40(16) . . ?
C00E C005 C003 122.45(16) . . ?
C00E C005 C00B 117.15(16) . . ?
C003 C006 C002 120.13(16) . . ?
C015 C006 C002 116.54(17) . . ?
C015 C006 C003 123.01(17) . . ?
C008 C007 C004 121.61(16) . . ?
C008 C007 C00A 118.67(16) . . ?
C00A C007 C004 119.67(16) . . ?
C007 C008 C00C 119.73(16) . . ?
C00P C008 C007 122.95(16) . . ?
C00P C008 C00C 117.00(16) . . ?
C002 C009 C00V 118.69(16) . . ?
C00B C009 C002 119.88(16) . . ?
C00B C009 C00V 121.08(16) . . ?
C007 C00A C00M 120.32(16) . . ?
C00O C00A C007 122.16(16) . . ?
C00O C00A C00M 117.51(17) . . ?
C009 C00B C005 120.44(16) . . ?
C009 C00B C00X 120.36(16) . . ?
C00X C00B C005 119.20(16) . . ?
C00D C00C C008 120.49(16) . . ?
C00D C00C C00N 120.93(17) . . ?
C00N C00C C008 118.52(17) . . ?
C00C C00D C00Y 119.44(16) . . ?
C00M C00D C00C 119.56(16) . . ?
C00M C00D C00Y 120.71(17) . . ?
C005 C00E H00E 118.9 . . ?
C01C C00E C005 122.15(17) . . ?
C01C C00E H00E 118.9 . . ?
C00H C00F C00G 120.78(16) . . ?
C00Q C00F C00G 122.87(16) . . ?
C00Q C00F C00H 116.23(16) . . ?
C00F C00G C004 121.45(15) . . ?
C00F C00G C00I 117.57(16) . . ?
C00I C00G C004 120.97(15) . . ?
C012 C00H C00F 119.97(16) . . ?
C012 C00H C01A 120.24(17) . . ?
C01A C00H C00F 119.76(17) . . ?
C00J C00I C00G 122.84(16) . . ?
C00J C00I C00L 116.27(16) . . ?
C00L C00I C00G 120.73(16) . . ?
C00I C00J H00J 118.9 . . ?
C019 C00J C00I 122.28(18) . . ?
C019 C00J H00J 118.9 . . ?
C00V C00K C01O 121.12(17) . . ?
C014 C00K C00V 118.89(17) . . ?
C014 C00K C01O 119.96(17) . . ?
C00Z C00L C00I 119.55(17) . . ?
C012 C00L C00I 119.89(16) . . ?
C012 C00L C00Z 120.51(17) . . ?
C00D C00M C00A 120.59(17) . . ?
C00D C00M C01L 120.83(17) . . ?
C01L C00M C00A 118.58(17) . . ?
C00C C00N H00N 119.1 . . ?
C013 C00N C00C 121.80(18) . . ?
C013 C00N H00N 119.1 . . ?
C00A C00O H00O 119.1 . . ?
C01H C00O C00A 121.85(18) . . ?
C01H C00O H00O 119.1 . . ?
C008 C00P H00P 118.8 . . ?
C00W C00P C008 122.32(18) . . ?
C00W C00P H00P 118.8 . . ?
C00F C00Q H00Q 118.9 . . ?
C00T C00Q C00F 122.18(18) . . ?
C00T C00Q H00Q 118.9 . . ?
C002 C00R H00R 119.1 . . ?
C01G C00R C002 121.84(17) . . ?
C01G C00R H00R 119.1 . . ?
C00U C00S H00S 119.2 . . ?
C00U C00S C018 121.70(18) . . ?
C018 C00S H00S 119.2 . . ?
C00Q C00T H00T 119.7 . . ?
C00Q C00T C01B 120.64(18) . . ?
C01B C00T H00T 119.7 . . ?
C00S C00U C00V 118.91(17) . . ?
C00S C00U C01M 119.73(17) . . ?
C00V C00U C01M 121.33(16) . . ?
C00K C00V C009 122.10(16) . . ?
C00K C00V C00U 120.21(16) . . ?
C00U C00V C009 117.56(16) . . ?
C00P C00W H00W 119.8 . . ?
C00P C00W C013 120.49(18) . . ?
C013 C00W H00W 119.8 . . ?
C00B C00X H00X 119.5 . . ?
C017 C00X C00B 121.06(18) . . ?
C017 C00X H00X 119.5 . . ?
C010 C00Y C00D 117.78(16) . . ?
C011 C00Y C00D 122.05(17) . . ?
C011 C00Y C010 120.11(17) . . ?
C00L C00Z H00Z 119.3 . . ?
C01D C00Z C00L 121.48(19) . . ?
C01D C00Z H00Z 119.3 . . ?
C00Y C010 C01Q 121.52(17) . . ?
C016 C010 C00Y 118.49(18) . . ?
C016 C010 C01Q 119.98(18) . . ?
C00Y C011 C01S 121.41(17) . . ?
C01I C011 C00Y 118.91(18) . . ?
C01I C011 C01S 119.68(18) . . ?
C00H C012 C00L 120.83(17) . . ?
C00H C012 C01F 119.82(17) . . ?
C00L C012 C01F 119.35(17) . . ?
C00N C013 C00W 119.66(18) . . ?
C00N C013 H013 120.2 . . ?
C00W C013 H013 120.2 . . ?
C00K C014 H014 119.1 . . ?
C018 C014 C00K 121.74(18) . . ?
C018 C014 H014 119.1 . . ?
C006 C015 H015 118.9 . . ?
C01J C015 C006 122.26(18) . . ?
C01J C015 H015 118.9 . . ?
C010 C016 H016 118.8 . . ?
C010 C016 C01E 122.35(18) . . ?
C01E C016 H016 118.8 . . ?
C00X C017 H017 119.9 . . ?
C00X C017 C01C 120.18(18) . . ?
C01C C017 H017 119.9 . . ?
C00S C018 C01N 119.85(18) . . ?
C014 C018 C00S 118.44(17) . . ?
C014 C018 C01N 121.63(19) . . ?
C00J C019 H019 119.8 . . ?
C00J C019 C01D 120.47(19) . . ?
C01D C019 H019 119.8 . . ?
C00H C01A H01A 119.3 . . ?
C01B C01A C00H 121.33(18) . . ?
C01B C01A H01A 119.3 . . ?
C00T C01B H01B 120.2 . . ?
C01A C01B C00T 119.56(18) . . ?
C01A C01B H01B 120.2 . . ?
C00E C01C C017 120.04(18) . . ?
C00E C01C H01C 120.0 . . ?
C017 C01C H01C 120.0 . . ?
C00Z C01D C019 119.53(18) . . ?
C00Z C01D H01D 120.2 . . ?
C019 C01D H01D 120.2 . . ?
C016 C01E C01P 120.09(19) . . ?
C01I C01E C016 118.14(17) . . ?
C01I C01E C01P 121.70(19) . . ?
C01R C01F C012 178.1(2) . . ?
C00R C01G H01G 120.2 . . ?
C00R C01G C01J 119.50(18) . . ?
C01J C01G H01G 120.2 . . ?
C00O C01H H01H 119.9 . . ?
C00O C01H C01K 120.21(19) . . ?
C01K C01H H01H 119.9 . . ?
C011 C01I H01I 119.1 . . ?
C01E C01I C011 121.82(18) . . ?
C01E C01I H01I 119.1 . . ?
C015 C01J C01G 120.65(19) . . ?
C015 C01J H01J 119.7 . . ?
C01G C01J H01J 119.7 . . ?
C01H C01K H01K 119.9 . . ?
C01L C01K C01H 120.21(19) . . ?
C01L C01K H01K 119.9 . . ?
C00M C01L H01L 119.2 . . ?
C01K C01L C00M 121.54(18) . . ?
C01K C01L H01L 119.2 . . ?
C00U C01M H01E 109.5 . . ?
C00U C01M H01F 109.5 . . ?
C00U C01M H01M 109.5 . . ?
H01E C01M H01F 109.5 . . ?
H01E C01M H01M 109.5 . . ?
H01F C01M H01M 109.5 . . ?
C018 C01N H01N 109.5 . . ?
C018 C01N H01O 109.5 . . ?
C018 C01N H01P 109.5 . . ?
H01N C01N H01O 109.5 . . ?
H01N C01N H01P 109.5 . . ?
H01O C01N H01P 109.5 . . ?
C00K C01O H01Q 109.5 . . ?
C00K C01O H01R 109.5 . . ?
C00K C01O H01S 109.5 . . ?
H01Q C01O H01R 109.5 . . ?
H01Q C01O H01S 109.5 . . ?
H01R C01O H01S 109.5 . . ?
C01E C01P H01T 109.5 . . ?
C01E C01P H01U 109.5 . . ?
C01E C01P H01V 109.5 . . ?
H01T C01P H01U 109.5 . . ?
H01T C01P H01V 109.5 . . ?
H01U C01P H01V 109.5 . . ?
C010 C01Q H01W 109.5 . . ?
C010 C01Q H01X 109.5 . . ?
C010 C01Q H01Y 109.5 . . ?
H01W C01Q H01X 109.5 . . ?
H01W C01Q H01Y 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
C01F C01R Si01 176.0(2) . . ?
C011 C01S H01Z 109.5 . . ?
C011 C01S H 109.5 . . ?
C011 C01S HA 109.5 . . ?
H01Z C01S H 109.5 . . ?
H01Z C01S HA 109.5 . . ?
H C01S HA 109.5 . . ?
Si01 C01T H01 106.1 . . ?
C01U C01T Si01 113.09(15) . . ?
C01U C01T H01 106.1 . . ?
C01U C01T C01W 110.57(19) . . ?
C01W C01T Si01 114.18(18) . . ?
C01W C01T H01 106.1 . . ?
C01T C01U H1 109.5 . . ?
C01T C01U HB 109.5 . . ?
C01T C01U HC 109.5 . . ?
H1 C01U HB 109.5 . . ?
H1 C01U HC 109.5 . . ?
HB C01U HC 109.5 . . ?
Si01 C01V H2 106.8 . . ?
C01Z C01V Si01 111.4(2) . . ?
C01Z C01V H2 106.8 . . ?
C020 C01V Si01 112.60(18) . . ?
C020 C01V H2 106.8 . . ?
C020 C01V C01Z 112.2(2) . . ?
C01T C01W H3 109.5 . . ?
C01T C01W HD 109.5 . . ?
C01T C01W HE 109.5 . . ?
H3 C01W HD 109.5 . . ?
H3 C01W HE 109.5 . . ?
HD C01W HE 109.5 . . ?
Si01 C01X H4 104.1 . . ?
C01Y C01X Si01 113.74(19) . . ?
C01Y C01X H4 104.1 . . ?
C01Y C01X C021 114.3(3) . . ?
C021 C01X Si01 114.76(19) . . ?
C021 C01X H4 104.1 . . ?
C01X C01Y H5 109.5 . . ?
C01X C01Y HF 109.5 . . ?
C01X C01Y HG 109.5 . . ?
H5 C01Y HF 109.5 . . ?
H5 C01Y HG 109.5 . . ?
HF C01Y HG 109.5 . . ?
C01V C01Z H6 109.5 . . ?
C01V C01Z HH 109.5 . . ?
C01V C01Z HI 109.5 . . ?
H6 C01Z HH 109.5 . . ?
H6 C01Z HI 109.5 . . ?
HH C01Z HI 109.5 . . ?
C01V C020 H02A 109.5 . . ?
C01V C020 H02B 109.5 . . ?
C01V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01X C021 H02D 109.5 . . ?
C01X C021 H02E 109.5 . . ?
C01X C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C002 C006 C015 C01J -4.1(3) . . . . ?
C002 C009 C00B C005 2.7(3) . . . . ?
C002 C009 C00B C00X -178.02(17) . . . . ?
C002 C009 C00V C00K 82.4(2) . . . . ?
C002 C009 C00V C00U -93.5(2) . . . . ?
C002 C00R C01G C01J -1.8(3) . . . . ?
C003 C004 C007 C008 -50.1(2) . . . . ?
C003 C004 C007 C00A 132.56(18) . . . . ?
C003 C004 C00G C00F -38.1(3) . . . . ?
C003 C004 C00G C00I 141.43(17) . . . . ?
C003 C005 C00B C009 3.8(3) . . . . ?
C003 C005 C00B C00X -175.56(17) . . . . ?
C003 C005 C00E C01C 176.00(18) . . . . ?
C003 C006 C015 C01J -177.63(19) . . . . ?
C004 C003 C005 C00B 170.47(16) . . . . ?
C004 C003 C005 C00E -9.9(3) . . . . ?
C004 C003 C006 C002 -174.27(16) . . . . ?
C004 C003 C006 C015 -1.0(3) . . . . ?
C004 C007 C008 C00C -171.67(16) . . . . ?
C004 C007 C008 C00P 1.6(3) . . . . ?
C004 C007 C00A C00M 169.82(16) . . . . ?
C004 C007 C00A C00O -11.6(3) . . . . ?
C004 C00G C00I C00J -7.6(3) . . . . ?
C004 C00G C00I C00L 177.20(17) . . . . ?
C005 C003 C004 C007 133.56(18) . . . . ?
C005 C003 C004 C00G -46.6(2) . . . . ?
C005 C003 C006 C002 2.3(3) . . . . ?
C005 C003 C006 C015 175.58(17) . . . . ?
C005 C00B C00X C017 -1.7(3) . . . . ?
C005 C00E C01C C017 0.6(3) . . . . ?
C006 C002 C009 C00B -6.5(3) . . . . ?
C006 C002 C009 C00V 166.76(16) . . . . ?
C006 C002 C00R C01G -3.2(3) . . . . ?
C006 C003 C004 C007 -49.9(2) . . . . ?
C006 C003 C004 C00G 129.94(18) . . . . ?
C006 C003 C005 C00B -6.2(3) . . . . ?
C006 C003 C005 C00E 173.42(17) . . . . ?
C006 C015 C01J C01G -0.7(3) . . . . ?
C007 C004 C00G C00F 141.70(17) . . . . ?
C007 C004 C00G C00I -38.7(2) . . . . ?
C007 C008 C00C C00D 1.4(3) . . . . ?
C007 C008 C00C C00N 178.66(16) . . . . ?
C007 C008 C00P C00W -177.58(18) . . . . ?
C007 C00A C00M C00D 2.4(3) . . . . ?
C007 C00A C00M C01L -177.59(18) . . . . ?
C007 C00A C00O C01H 178.46(18) . . . . ?
C008 C007 C00A C00M -7.6(3) . . . . ?
C008 C007 C00A C00O 170.98(17) . . . . ?
C008 C00C C00D C00M -6.7(3) . . . . ?
C008 C00C C00D C00Y 167.19(16) . . . . ?
C008 C00C C00N C013 -2.2(3) . . . . ?
C008 C00P C00W C013 0.3(3) . . . . ?
C009 C002 C006 C003 4.0(3) . . . . ?
C009 C002 C006 C015 -169.67(17) . . . . ?
C009 C002 C00R C01G 172.43(18) . . . . ?
C009 C00B C00X C017 179.02(18) . . . . ?
C00A C007 C008 C00C 5.7(3) . . . . ?
C00A C007 C008 C00P 179.00(17) . . . . ?
C00A C00M C01L C01K -2.1(3) . . . . ?
C00A C00O C01H C01K 0.2(3) . . . . ?
C00B C005 C00E C01C -4.4(3) . . . . ?
C00B C009 C00V C00K -104.4(2) . . . . ?
C00B C009 C00V C00U 79.7(2) . . . . ?
C00B C00X C017 C01C -2.2(3) . . . . ?
C00C C008 C00P C00W -4.1(3) . . . . ?
C00C C00D C00M C00A 4.8(3) . . . . ?
C00C C00D C00M C01L -175.17(18) . . . . ?
C00C C00D C00Y C010 -96.5(2) . . . . ?
C00C C00D C00Y C011 80.7(2) . . . . ?
C00C C00N C013 C00W -1.7(3) . . . . ?
C00D C00C C00N C013 175.00(18) . . . . ?
C00D C00M C01L C01K 177.9(2) . . . . ?
C00D C00Y C010 C016 174.55(18) . . . . ?
C00D C00Y C010 C01Q -4.4(3) . . . . ?
C00D C00Y C011 C01I -173.72(18) . . . . ?
C00D C00Y C011 C01S 6.3(3) . . . . ?
C00E C005 C00B C009 -175.85(16) . . . . ?
C00E C005 C00B C00X 4.8(3) . . . . ?
C00F C00G C00I C00J 172.02(17) . . . . ?
C00F C00G C00I C00L -3.2(3) . . . . ?
C00F C00H C012 C00L -1.9(3) . . . . ?
C00F C00H C012 C01F 178.97(17) . . . . ?
C00F C00H C01A C01B -2.1(3) . . . . ?
C00F C00Q C00T C01B 0.7(3) . . . . ?
C00G C004 C007 C008 130.10(18) . . . . ?
C00G C004 C007 C00A -47.3(2) . . . . ?
C00G C00F C00H C012 3.7(3) . . . . ?
C00G C00F C00H C01A -178.18(17) . . . . ?
C00G C00F C00Q C00T 178.89(18) . . . . ?
C00G C00I C00J C019 178.78(18) . . . . ?
C00G C00I C00L C00Z -177.43(17) . . . . ?
C00G C00I C00L C012 5.0(3) . . . . ?
C00H C00F C00G C004 178.48(17) . . . . ?
C00H C00F C00G C00I -1.1(3) . . . . ?
C00H C00F C00Q C00T -5.0(3) . . . . ?
C00H C01A C01B C00T -2.4(3) . . . . ?
C00I C00J C019 C01D 0.4(3) . . . . ?
C00I C00L C00Z C01D -3.1(3) . . . . ?
C00I C00L C012 C00H -2.4(3) . . . . ?
C00I C00L C012 C01F 176.71(17) . . . . ?
C00J C00I C00L C00Z 7.0(3) . . . . ?
C00J C00I C00L C012 -170.51(17) . . . . ?
C00J C019 C01D C00Z 3.9(3) . . . . ?
C00K C014 C018 C00S -1.7(3) . . . . ?
C00K C014 C018 C01N 174.95(19) . . . . ?
C00L C00I C00J C019 -5.8(3) . . . . ?
C00L C00Z C01D C019 -2.5(3) . . . . ?
C00M C00A C00O C01H -2.9(3) . . . . ?
C00M C00D C00Y C010 77.4(2) . . . . ?
C00M C00D C00Y C011 -105.4(2) . . . . ?
C00N C00C C00D C00M 176.08(17) . . . . ?
C00N C00C C00D C00Y -10.0(3) . . . . ?
C00O C00A C00M C00D -176.28(17) . . . . ?
C00O C00A C00M C01L 3.7(3) . . . . ?
C00O C01H C01K C01L 1.6(3) . . . . ?
C00P C008 C00C C00D -172.27(17) . . . . ?
C00P C008 C00C C00N 5.0(2) . . . . ?
C00P C00W C013 C00N 2.7(3) . . . . ?
C00Q C00F C00G C004 -5.6(3) . . . . ?
C00Q C00F C00G C00I 174.83(17) . . . . ?
C00Q C00F C00H C012 -172.53(17) . . . . ?
C00Q C00F C00H C01A 5.6(3) . . . . ?
C00Q C00T C01B C01A 3.2(3) . . . . ?
C00R C002 C006 C003 179.65(16) . . . . ?
C00R C002 C006 C015 6.0(3) . . . . ?
C00R C002 C009 C00B 177.92(17) . . . . ?
C00R C002 C009 C00V -8.8(3) . . . . ?
C00R C01G C01J C015 3.8(3) . . . . ?
C00S C00U C00V C009 173.59(17) . . . . ?
C00S C00U C00V C00K -2.3(3) . . . . ?
C00U C00S C018 C014 2.9(3) . . . . ?
C00U C00S C018 C01N -173.82(19) . . . . ?
C00V C009 C00B C005 -170.45(16) . . . . ?
C00V C009 C00B C00X 8.9(3) . . . . ?
C00V C00K C014 C018 -1.5(3) . . . . ?
C00X C017 C01C C00E 2.8(3) . . . . ?
C00Y C00D C00M C00A -168.99(17) . . . . ?
C00Y C00D C00M C01L 11.0(3) . . . . ?
C00Y C010 C016 C01E -1.1(3) . . . . ?
C00Y C011 C01I C01E -0.4(3) . . . . ?
C00Z C00L C012 C00H -179.95(18) . . . . ?
C00Z C00L C012 C01F -0.8(3) . . . . ?
C010 C00Y C011 C01I 3.4(3) . . . . ?
C010 C00Y C011 C01S -176.5(2) . . . . ?
C010 C016 C01E C01I 4.1(3) . . . . ?
C010 C016 C01E C01P -173.02(19) . . . . ?
C011 C00Y C010 C016 -2.7(3) . . . . ?
C011 C00Y C010 C01Q 178.36(19) . . . . ?
C012 C00H C01A C01B 176.05(18) . . . . ?
C012 C00L C00Z C01D 174.38(19) . . . . ?
C014 C00K C00V C009 -172.26(18) . . . . ?
C014 C00K C00V C00U 3.5(3) . . . . ?
C016 C01E C01I C011 -3.3(3) . . . . ?
C018 C00S C00U C00V -0.9(3) . . . . ?
C018 C00S C00U C01M 177.27(19) . . . . ?
C01A C00H C012 C00L 179.97(18) . . . . ?
C01A C00H C012 C01F 0.8(3) . . . . ?
C01H C01K C01L C00M -0.6(3) . . . . ?
C01M C00U C00V C009 -4.5(3) . . . . ?
C01M C00U C00V C00K 179.54(19) . . . . ?
C01O C00K C00V C009 5.6(3) . . . . ?
C01O C00K C00V C00U -178.62(19) . . . . ?
C01O C00K C014 C018 -179.39(19) . . . . ?
C01P C01E C01I C011 173.73(19) . . . . ?
C01Q C010 C016 C01E 177.8(2) . . . . ?
C01R Si01 C01T C01U 175.12(17) . . . . ?
C01R Si01 C01T C01W -57.3(2) . . . . ?
C01R Si01 C01V C01Z 57.2(2) . . . . ?
C01R Si01 C01V C020 -69.8(2) . . . . ?
C01R Si01 C01X C01Y -166.6(2) . . . . ?
C01R Si01 C01X C021 59.1(3) . . . . ?
C01S C011 C01I C01E 179.6(2) . . . . ?
C01T Si01 C01V C01Z 171.79(18) . . . . ?
C01T Si01 C01V C020 44.8(2) . . . . ?
C01T Si01 C01X C01Y 73.6(2) . . . . ?
C01T Si01 C01X C021 -60.7(3) . . . . ?
C01V Si01 C01T C01U 59.9(2) . . . . ?
C01V Si01 C01T C01W -172.49(17) . . . . ?
C01V Si01 C01X C01Y -50.7(2) . . . . ?
C01V Si01 C01X C021 175.0(2) . . . . ?
C01X Si01 C01T C01U -64.1(2) . . . . ?
C01X Si01 C01T C01W 63.6(2) . . . . ?
C01X Si01 C01V C01Z -59.4(2) . . . . ?
C01X Si01 C01V C020 173.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.737
_oxdiff_exptl_absorpt_empirical_full_min 0.416
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nishiuchi_yellow
_database_code_depnum_ccdc_archive 'CCDC 2149932'
loop_
_audit_author_name
_audit_author_address
'TOMOHIKO NISHIUCHI'
;Osaka University
Japan
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-02-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H110 Si2'
_chemical_formula_sum            'C132 H110 Si2'
_chemical_formula_weight         1752.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Si'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1360(10)
_cell_length_b                   15.6410(11)
_cell_length_c                   16.9992(13)
_cell_angle_alpha                70.519(7)
_cell_angle_beta                 69.212(7)
_cell_angle_gamma                83.824(6)
_cell_volume                     2843.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    99(3)
_cell_measurement_theta_max      59.1670
_cell_measurement_theta_min      2.9020
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.38a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             930
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 1 4 0.0029
-8 -1 -4 0.0029
0 7 -5 0.0047
0 -7 5 0.0047
0 -8 -9 0.0029
0 8 9 0.0029

_exptl_crystal_size_max          0.009
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.006
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.8773 1.0982 3.8274 0.2331 0.9724 0.0090
-7.8773 -1.0982 -3.8274 -0.2331 -0.9724 -0.0090
-0.0586 6.5348 -5.3524 0.0017 0.0089 -1.0000
0.0586 -6.5348 5.3524 -0.0017 -0.0089 1.0000
-0.0425 -7.7544 -8.8057 0.9724 -0.2331 0.0091
0.0425 7.7544 8.8057 -0.9724 0.2331 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_av_unetI/netI     0.2075
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35414
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  69.00   0.50   20.00    --   65.22-125.00 -90.00   86
  2  ω     37.00  68.00   0.50   20.00    --   65.22-125.00 150.00   62
  3  ω     45.00  71.00   0.50   20.00    --   65.22-125.00  30.00   52
  4  ω    -76.00 -45.00   0.50   20.00    --  -65.40 -15.00 -30.00   62
  5  ω    -66.00 -40.00   0.50   20.00    --  -65.40   0.00-180.00   52
  6  ω   -108.00 -80.00   0.50   20.00    --  -65.40 -15.00 -30.00   56
  7  ω    -66.00 -41.00   0.50   20.00    --  -65.40 125.00 -60.00   50
  8  ω    -97.00 -30.00   0.50   20.00    --  -65.40   0.00-120.00  134
  9  ω   -107.00 -45.00   0.50   20.00    --  -65.40 -15.00  30.00  124
 10  ω   -107.00 -76.00   0.50   20.00    --  -65.40 -15.00 -60.00   62
 11  ω    -61.00 -36.00   0.50   20.00    --  -65.40 -15.00 -60.00   50
 12  ω     35.00  90.00   0.50   20.00    --   69.57-125.00-150.00  110
 13  ω     29.00  95.00   0.50   20.00    --   69.57-125.00   0.00  132
 14  ω     34.00  94.00   0.50   20.00    --   69.57-125.00  90.00  120
 15  ω     29.00  96.00   0.50   20.00    --   69.57-125.00 -60.00  134
 16  ω   -101.00 -48.00   0.50   20.00    --  -74.92 -15.00  90.00  106
 17  ω   -109.00 -46.00   0.50   20.00    --  -74.92   0.00 150.00  126
 18  ω   -101.00 -69.00   0.50   20.00    --  -74.92 125.00  90.00   64
 19  ω   -100.00 -58.00   0.50   20.00    --  -74.92 125.00   0.00   84
 20  ω    -73.00 -38.00   0.50   20.00    --  -78.67 125.00 -90.00   70
 21  ω   -115.00 -57.00   0.50   20.00    --  -78.67 -15.00 -60.00  116
 22  ω   -105.00 -79.00   0.50   20.00    --  -78.67 125.00 -90.00   52
 23  ω   -105.00 -70.00   0.50   20.00    --  -78.67 125.00-150.00   70
 24  ω    -69.00 -41.00   0.50   20.00    --  -78.67 125.00  60.00   56
 25  ω    -65.00 -37.00   0.50   20.00    --  -78.67 125.00-150.00   56
 26  ω    -78.00 -39.00   0.50   20.00    --  -78.67 125.00 150.00   78
 27  ω   -113.00 -43.00   0.50   20.00    --  -78.67   0.00-150.00  140
 28  ω   -109.00 -60.00   0.50   20.00    --  -78.67 -15.00 150.00   98
 29  ω   -103.00 -77.00   0.50   20.00    --  -79.61 119.00-108.86   52
 30  ω   -104.00 -55.00   0.50   20.00    --  -79.61 121.00 114.65   98
 31  ω    -74.00 -40.00   0.50   20.00    --  -79.61 125.00  81.67   68
 32  ω   -101.00 -42.00   0.50   20.00    --  -79.61 115.00  25.37  118
 33  ω   -104.00 -71.00   0.50   20.00    --  -79.61 121.00 169.63   66
 34  ω   -104.00 -38.00   0.50   20.00    --  -79.61 122.00-131.66  132
 35  ω   -102.00 -42.00   0.50   20.00    --  -79.61 117.00 -30.87  120
 36  ω   -106.00 -78.00   0.50   20.00    --  -79.61 125.00  81.67   56
 37  ω   -102.00 -42.00   0.50   20.00    --  -79.61 118.00  43.54  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0683454000
_diffrn_orient_matrix_UB_12      -0.0522022000
_diffrn_orient_matrix_UB_13      -0.0647902000
_diffrn_orient_matrix_UB_21      0.1148127000
_diffrn_orient_matrix_UB_22      0.0137192000
_diffrn_orient_matrix_UB_23      0.0138320000
_diffrn_orient_matrix_UB_31      -0.0242126000
_diffrn_orient_matrix_UB_32      -0.0894629000
_diffrn_orient_matrix_UB_33      0.0778621000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3899
_reflns_number_total             10230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2035
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2489
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C), C38(H38A,H38B,
 H38C), C62(H62A,H62B,H62C), C39(H39A,H39B,H39C)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C8(H8), C22(H22), C13(H13), C43(H43), C28(H28), C20(H20), C27(H27),
 C46(H46), C12(H12), C21(H21), C5(H5), C23(H23), C14(H14), C29(H29), C50(H50),
 C45(H45), C6(H6), C59(H59), C53(H53), C15(H15), C7(H7), C36(H36), C44(H44),
 C57(H57), C34(H34), C52(H52), C51(H51)
2.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si -0.17640(15) 0.91680(11) 1.04743(11) 0.0510(5) Uani 1 1 d . . . . .
C25 C 0.6569(4) 0.6834(3) 0.8390(3) 0.0375(13) Uani 1 1 d . . . . .
C18 C 0.4825(4) 0.7275(3) 0.7558(3) 0.0341(12) Uani 1 1 d . . . . .
C3 C 0.1147(5) 0.8682(3) 0.8883(3) 0.0391(13) Uani 1 1 d . . . . .
C30 C 0.4593(5) 0.8777(3) 0.7849(3) 0.0410(13) Uani 1 1 d . . . . .
H30 H 0.399595 0.894855 0.758720 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3800(5) 0.7497(3) 0.7212(3) 0.0395(13) Uani 1 1 d . . . . .
C8 C 0.2834(4) 0.6534(3) 0.9131(3) 0.0391(13) Uani 1 1 d . . . . .
H8 H 0.324476 0.616621 0.877488 0.047 Uiso 1 1 calc R U . . .
C54 C 0.3385(5) 0.6916(3) 0.6142(3) 0.0403(13) Uani 1 1 d . . . . .
C16 C 0.1143(5) 0.8847(3) 0.7979(3) 0.0375(13) Uani 1 1 d . . . . .
C19 C 0.5485(4) 0.6477(3) 0.7554(3) 0.0374(13) Uani 1 1 d . . . . .
C11 C 0.1861(4) 0.8356(3) 0.7431(3) 0.0364(12) Uani 1 1 d . . . . .
C48 C 0.4336(5) 0.7590(3) 0.4526(3) 0.0393(13) Uani 1 1 d . . . . .
C41 C 0.4025(5) 0.7513(3) 0.6291(3) 0.0382(13) Uani 1 1 d . . . . .
C42 C 0.4853(5) 0.8137(3) 0.5547(3) 0.0395(13) Uani 1 1 d . . . . .
C22 C 0.6874(5) 0.4891(4) 0.7542(3) 0.0469(14) Uani 1 1 d . . . . .
H22 H 0.734584 0.436729 0.752367 0.056 Uiso 1 1 calc R U . . .
C13 C 0.1001(5) 0.9208(3) 0.6286(3) 0.0430(14) Uani 1 1 d . . . . .
H13 H 0.095250 0.931914 0.571436 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1731(5) 0.7873(3) 0.9274(4) 0.0400(13) Uani 1 1 d . . . . .
C9 C 0.2433(4) 0.7382(3) 0.8735(3) 0.0346(12) Uani 1 1 d . . . . .
C43 C 0.5520(5) 0.8765(3) 0.5653(4) 0.0430(14) Uani 1 1 d . . . . .
H43 H 0.541393 0.877129 0.623244 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6002(5) 0.7664(3) 0.8323(3) 0.0380(13) Uani 1 1 d . . . . .
C24 C 0.6398(5) 0.6261(3) 0.7955(3) 0.0377(13) Uani 1 1 d . . . . .
C47 C 0.5004(5) 0.8161(3) 0.4667(3) 0.0418(14) Uani 1 1 d . . . . .
C28 C 0.5754(5) 0.9123(4) 0.8582(3) 0.0462(14) Uani 1 1 d . . . . .
H28 H 0.595363 0.953493 0.881461 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2731(5) 0.7713(3) 0.7760(3) 0.0397(13) Uani 1 1 d . . . . .
C20 C 0.5312(5) 0.5834(3) 0.7177(3) 0.0425(14) Uani 1 1 d . . . . .
H20 H 0.470971 0.594260 0.692103 0.051 Uiso 1 1 calc R U . . .
C49 C 0.3560(5) 0.6942(3) 0.5258(3) 0.0408(13) Uani 1 1 d . . . . .
C55 C 0.4415(5) 0.7677(3) 0.3596(3) 0.0433(14) Uani 1 1 d . . . . .
C31 C 0.5117(5) 0.7895(3) 0.7907(3) 0.0397(13) Uani 1 1 d . . . . .
C60 C 0.5142(5) 0.7136(4) 0.3143(4) 0.0462(14) Uani 1 1 d . . . . .
C27 C 0.6273(5) 0.8305(3) 0.8662(3) 0.0453(14) Uani 1 1 d . . . . .
H27 H 0.683917 0.815122 0.895385 0.054 Uiso 1 1 calc R U . . .
C46 C 0.5837(5) 0.8800(4) 0.3943(3) 0.0448(14) Uani 1 1 d . . . . .
H46 H 0.594736 0.882897 0.335225 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7342(5) 0.6538(3) 0.8953(4) 0.0402(13) Uani 1 1 d . . . . .
C37 C 0.6798(5) 0.6125(4) 0.9870(4) 0.0464(14) Uani 1 1 d . . . . .
C12 C 0.1754(5) 0.8561(3) 0.6586(3) 0.0406(13) Uani 1 1 d . . . . .
H12 H 0.222658 0.823631 0.620417 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5966(5) 0.5072(4) 0.7168(3) 0.0473(14) Uani 1 1 d . . . . .
H21 H 0.581555 0.466329 0.691062 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1553(5) 0.7545(4) 1.0184(4) 0.0478(15) Uani 1 1 d . . . . .
H5 H 0.108728 0.788592 1.055260 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7066(5) 0.5465(3) 0.7923(4) 0.0462(14) Uani 1 1 d . . . . .
H23 H 0.766987 0.533021 0.817930 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0320(5) 0.9689(4) 0.6834(4) 0.0491(15) Uani 1 1 d . . . . .
H14 H -0.020163 1.013989 0.664069 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4915(5) 0.9359(4) 0.8150(3) 0.0479(15) Uani 1 1 d . . . . .
H29 H 0.457220 0.994342 0.807193 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2884(5) 0.6326(4) 0.5131(4) 0.0502(15) Uani 1 1 d . . . . .
H50 H 0.296767 0.635515 0.454590 0.060 Uiso 1 1 calc R U . . .
C45 C 0.6474(5) 0.9368(4) 0.4080(4) 0.0477(14) Uani 1 1 d . . . . .
H45 H 0.703654 0.977524 0.358965 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2026(5) 0.6758(4) 1.0553(4) 0.0485(15) Uani 1 1 d . . . . .
H6 H 0.193576 0.657171 1.116495 0.058 Uiso 1 1 calc R U . . .
C1 C -0.0179(5) 0.9612(3) 0.9919(4) 0.0479(14) Uani 1 1 d . . . . .
C59 C 0.5172(5) 0.7253(3) 0.2274(4) 0.0491(15) Uani 1 1 d . . . . .
H59 H 0.568037 0.688883 0.194901 0.059 Uiso 1 1 calc R U . . .
C53 C 0.2572(5) 0.6252(3) 0.6853(4) 0.0454(14) Uani 1 1 d . . . . .
H53 H 0.244807 0.621650 0.744674 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0557(5) 0.9199(4) 0.9371(4) 0.0479(14) Uani 1 1 d . . . . .
C58 C 0.4482(6) 0.7881(4) 0.1892(4) 0.0531(16) Uani 1 1 d . . . . .
C15 C 0.0399(5) 0.9514(4) 0.7665(4) 0.0497(15) Uani 1 1 d . . . . .
H15 H -0.006551 0.985608 0.803320 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2645(5) 0.6219(4) 1.0033(4) 0.0499(15) Uani 1 1 d . . . . .
H7 H 0.293363 0.564483 1.029414 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7503(6) 0.5867(4) 1.0409(4) 0.0522(15) Uani 1 1 d . . . . .
H36 H 0.714371 0.557928 1.102876 0.063 Uiso 1 1 calc R U . . .
C44 C 0.6300(5) 0.9351(4) 0.4941(4) 0.0489(15) Uani 1 1 d . . . . .
H44 H 0.673600 0.975843 0.503034 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8552(5) 0.6696(4) 0.8599(4) 0.0501(15) Uani 1 1 d . . . . .
C57 C 0.3762(5) 0.8413(4) 0.2353(4) 0.0531(16) Uani 1 1 d . . . . .
H57 H 0.328811 0.885031 0.208314 0.064 Uiso 1 1 calc R U . . .
C56 C 0.3703(6) 0.8332(4) 0.3215(4) 0.0540(16) Uani 1 1 d . . . . .
C34 C 0.9227(5) 0.6431(4) 0.9151(4) 0.0560(17) Uani 1 1 d . . . . .
H34 H 1.005527 0.653268 0.890426 0.067 Uiso 1 1 calc R U . . .
C40 C 0.5495(5) 0.5933(4) 1.0291(4) 0.0574(16) Uani 1 1 d . . . . .
H40A H 0.512406 0.615075 0.983440 0.086 Uiso 1 1 calc R U . . .
H40B H 0.535661 0.527889 1.057906 0.086 Uiso 1 1 calc R U . . .
H40C H 0.515439 0.624622 1.073499 0.086 Uiso 1 1 calc R U . . .
C35 C 0.8701(6) 0.6020(4) 1.0061(4) 0.0562(17) Uani 1 1 d . . . . .
C52 C 0.1968(5) 0.5666(4) 0.6704(4) 0.0557(16) Uani 1 1 d . . . . .
H52 H 0.143622 0.523174 0.719076 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2132(5) 0.5705(4) 0.5833(4) 0.0605(18) Uani 1 1 d . . . . .
H51 H 0.171383 0.529512 0.573268 0.073 Uiso 1 1 calc R U . . .
C66 C -0.2699(5) 1.0062(4) 1.0005(4) 0.0599(17) Uani 1 1 d . . . . .
H66A H -0.270717 1.058847 1.019690 0.090 Uiso 1 1 calc R U . . .
H66B H -0.350428 0.982627 1.021478 0.090 Uiso 1 1 calc R U . . .
H66C H -0.237982 1.024267 0.935580 0.090 Uiso 1 1 calc R U . . .
C63 C 0.5926(5) 0.6435(4) 0.3534(4) 0.0628(17) Uani 1 1 d . . . . .
H63A H 0.637299 0.612270 0.310720 0.094 Uiso 1 1 calc R U . . .
H63B H 0.647431 0.673599 0.366766 0.094 Uiso 1 1 calc R U . . .
H63C H 0.543972 0.599376 0.408142 0.094 Uiso 1 1 calc R U . . .
C61 C 0.2908(6) 0.8935(4) 0.3697(4) 0.0661(18) Uani 1 1 d . . . . .
H61A H 0.249011 0.934124 0.332072 0.099 Uiso 1 1 calc R U . . .
H61B H 0.233442 0.856215 0.424767 0.099 Uiso 1 1 calc R U . . .
H61C H 0.337894 0.929537 0.383909 0.099 Uiso 1 1 calc R U . . .
C65 C -0.2224(6) 0.8874(4) 1.1684(4) 0.0656(18) Uani 1 1 d . . . . .
H65A H -0.166562 0.844437 1.190072 0.098 Uiso 1 1 calc R U . . .
H65B H -0.301296 0.859570 1.195595 0.098 Uiso 1 1 calc R U . . .
H65C H -0.224018 0.942385 1.184255 0.098 Uiso 1 1 calc R U . . .
C38 C 0.9149(5) 0.7163(4) 0.7610(4) 0.0672(19) Uani 1 1 d . . . . .
H38A H 0.999777 0.721734 0.747839 0.101 Uiso 1 1 calc R U . . .
H38B H 0.901592 0.680445 0.727570 0.101 Uiso 1 1 calc R U . . .
H38C H 0.881863 0.776874 0.743794 0.101 Uiso 1 1 calc R U . . .
C64 C -0.1809(6) 0.8148(4) 1.0168(4) 0.071(2) Uani 1 1 d . . . . .
H64A H -0.142163 0.828263 0.952625 0.107 Uiso 1 1 calc R U . . .
H64B H -0.263089 0.796818 1.033634 0.107 Uiso 1 1 calc R U . . .
H64C H -0.139821 0.765255 1.047988 0.107 Uiso 1 1 calc R U . . .
C62 C 0.4513(6) 0.7980(4) 0.0962(4) 0.075(2) Uani 1 1 d . . . . .
H62A H 0.507417 0.754836 0.073130 0.113 Uiso 1 1 calc R U . . .
H62B H 0.372623 0.785548 0.098418 0.113 Uiso 1 1 calc R U . . .
H62C H 0.475913 0.859902 0.057101 0.113 Uiso 1 1 calc R U . . .
C39 C 0.9448(6) 0.5747(4) 1.0652(4) 0.075(2) Uani 1 1 d . . . . .
H39A H 1.027448 0.590841 1.029121 0.112 Uiso 1 1 calc R U . . .
H39B H 0.917779 0.606493 1.109518 0.112 Uiso 1 1 calc R U . . .
H39C H 0.937576 0.509082 1.095391 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.906(6) . ?
Si1 C66 1.853(5) . ?
Si1 C65 1.834(6) . ?
Si1 C64 1.847(6) . ?
C25 C26 1.391(7) . ?
C25 C24 1.409(7) . ?
C25 C32 1.503(7) . ?
C18 C17 1.518(7) . ?
C18 C19 1.410(7) . ?
C18 C31 1.424(7) . ?
C3 C16 1.472(7) . ?
C3 C4 1.457(7) . ?
C3 C2 1.326(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.443(7) . ?
C30 C29 1.330(7) . ?
C17 C41 1.482(7) . ?
C17 C10 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(6) . ?
C8 C7 1.386(7) . ?
C54 C41 1.411(7) . ?
C54 C49 1.428(7) . ?
C54 C53 1.432(7) . ?
C16 C11 1.404(7) . ?
C16 C15 1.400(7) . ?
C19 C24 1.451(7) . ?
C19 C20 1.428(7) . ?
C11 C10 1.501(7) . ?
C11 C12 1.414(6) . ?
C48 C47 1.397(7) . ?
C48 C49 1.413(7) . ?
C48 C55 1.509(7) . ?
C41 C42 1.431(7) . ?
C42 C43 1.431(7) . ?
C42 C47 1.428(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.417(7) . ?
C22 C23 1.350(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(7) . ?
C13 C14 1.380(7) . ?
C4 C9 1.389(7) . ?
C4 C5 1.401(7) . ?
C9 C10 1.480(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.355(7) . ?
C26 C31 1.439(7) . ?
C26 C27 1.426(7) . ?
C24 C23 1.417(7) . ?
C47 C46 1.432(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.350(7) . ?
C28 C29 1.408(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(7) . ?
C49 C50 1.442(7) . ?
C55 C60 1.371(7) . ?
C55 C56 1.407(7) . ?
C60 C59 1.414(7) . ?
C60 C63 1.512(7) . ?
C27 H27 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.362(7) . ?
C32 C37 1.405(7) . ?
C32 C33 1.390(7) . ?
C37 C36 1.403(7) . ?
C37 C40 1.503(8) . ?
C12 H12 0.9500 . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.352(7) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C29 H29 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.358(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(7) . ?
C1 C1 1.470(10) 2_577 ?
C1 C2 1.330(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.368(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.369(7) . ?
C58 C57 1.364(8) . ?
C58 C62 1.524(7) . ?
C15 H15 0.9500 . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.376(8) . ?
C44 H44 0.9500 . ?
C33 C34 1.392(7) . ?
C33 C38 1.521(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.404(7) . ?
C56 C61 1.501(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 C39 1.514(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.403(7) . ?
C51 H51 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 Si1 C1 107.2(3) . . ?
C65 Si1 C1 111.1(3) . . ?
C65 Si1 C66 111.9(3) . . ?
C65 Si1 C64 110.0(3) . . ?
C64 Si1 C1 106.7(3) . . ?
C64 Si1 C66 109.8(3) . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 C32 119.5(5) . . ?
C24 C25 C32 119.9(5) . . ?
C19 C18 C17 122.5(4) . . ?
C19 C18 C31 119.1(5) . . ?
C31 C18 C17 118.4(4) . . ?
C4 C3 C16 118.1(5) . . ?
C2 C3 C16 122.1(5) . . ?
C2 C3 C4 119.5(5) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(5) . . ?
C41 C17 C18 117.6(5) . . ?
C10 C17 C18 118.1(5) . . ?
C10 C17 C41 124.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(5) . . ?
C41 C54 C49 120.2(5) . . ?
C41 C54 C53 122.4(5) . . ?
C49 C54 C53 117.4(5) . . ?
C11 C16 C3 121.9(5) . . ?
C15 C16 C3 118.4(5) . . ?
C15 C16 C11 119.7(5) . . ?
C18 C19 C24 120.4(4) . . ?
C18 C19 C20 123.8(5) . . ?
C20 C19 C24 115.8(5) . . ?
C16 C11 C10 117.8(4) . . ?
C16 C11 C12 116.5(5) . . ?
C12 C11 C10 125.5(5) . . ?
C47 C48 C49 119.8(5) . . ?
C47 C48 C55 120.4(5) . . ?
C49 C48 C55 119.8(5) . . ?
C54 C41 C17 119.3(5) . . ?
C54 C41 C42 119.1(5) . . ?
C42 C41 C17 121.5(5) . . ?
C41 C42 C43 121.9(5) . . ?
C47 C42 C41 119.9(5) . . ?
C47 C42 C43 118.2(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.7(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.5(5) . . ?
C9 C4 C3 118.9(5) . . ?
C9 C4 C5 118.8(5) . . ?
C5 C4 C3 122.1(5) . . ?
C8 C9 C10 119.0(5) . . ?
C4 C9 C8 118.8(5) . . ?
C4 C9 C10 122.2(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.5 . . ?
C25 C26 C31 120.2(5) . . ?
C25 C26 C27 121.6(5) . . ?
C27 C26 C31 118.2(5) . . ?
C25 C24 C19 119.0(5) . . ?
C25 C24 C23 121.8(5) . . ?
C23 C24 C19 119.1(5) . . ?
C48 C47 C42 120.5(5) . . ?
C48 C47 C46 121.5(5) . . ?
C42 C47 C46 118.0(5) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C17 C10 C11 124.2(5) . . ?
C17 C10 C9 120.5(5) . . ?
C9 C10 C11 115.1(5) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 C19 123.2(5) . . ?
C21 C20 H20 118.4 . . ?
C54 C49 C50 118.6(5) . . ?
C48 C49 C54 120.3(5) . . ?
C48 C49 C50 121.0(5) . . ?
C60 C55 C48 121.5(5) . . ?
C60 C55 C56 121.2(5) . . ?
C56 C55 C48 117.2(5) . . ?
C18 C31 C30 123.6(5) . . ?
C18 C31 C26 119.9(5) . . ?
C26 C31 C30 116.5(5) . . ?
C55 C60 C59 118.5(5) . . ?
C55 C60 C63 122.2(5) . . ?
C59 C60 C63 119.3(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(5) . . ?
C28 C27 H27 118.8 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.5(5) . . ?
C45 C46 H46 119.3 . . ?
C37 C32 C25 117.9(5) . . ?
C33 C32 C25 122.1(5) . . ?
C33 C32 C37 120.0(5) . . ?
C32 C37 C40 122.4(5) . . ?
C36 C37 C32 118.7(5) . . ?
C36 C37 C40 118.9(5) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 H12 118.2 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.1 . . ?
C22 C23 C24 122.2(5) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.4 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C1 C1 Si1 120.6(6) 2_577 . ?
C2 C1 Si1 116.6(4) . . ?
C2 C1 C1 122.7(7) . 2_577 ?
C60 C59 H59 119.4 . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
C54 C53 H53 118.9 . . ?
C52 C53 C54 122.1(5) . . ?
C52 C53 H53 118.9 . . ?
C3 C2 C1 170.2(6) . . ?
C59 C58 C62 120.1(6) . . ?
C57 C58 C59 119.5(5) . . ?
C57 C58 C62 120.4(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C8 C7 C6 119.0(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.6(6) . . ?
C35 C36 H36 119.2 . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 C38 120.6(5) . . ?
C34 C33 C38 119.5(5) . . ?
C58 C57 H57 119.1 . . ?
C58 C57 C56 121.8(6) . . ?
C56 C57 H57 119.1 . . ?
C55 C56 C57 117.7(5) . . ?
C55 C56 C61 122.1(5) . . ?
C57 C56 C61 120.2(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C35 C34 119.1(6) . . ?
C36 C35 C39 121.0(6) . . ?
C34 C35 C39 120.0(6) . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.1(5) . . ?
C51 C52 H52 120.0 . . ?
C50 C51 C52 120.5(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
Si1 C66 H66A 109.5 . . ?
Si1 C66 H66B 109.5 . . ?
Si1 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si1 C65 H65A 109.5 . . ?
Si1 C65 H65B 109.5 . . ?
Si1 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C64 H64A 109.5 . . ?
Si1 C64 H64B 109.5 . . ?
Si1 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C26 C31 C18 -0.3(7) . . . . ?
C25 C26 C31 C30 -178.7(5) . . . . ?
C25 C26 C27 C28 178.2(5) . . . . ?
C25 C24 C23 C22 177.1(5) . . . . ?
C25 C32 C37 C36 -178.2(5) . . . . ?
C25 C32 C37 C40 2.9(8) . . . . ?
C25 C32 C33 C34 178.2(5) . . . . ?
C25 C32 C33 C38 -1.3(8) . . . . ?
C18 C17 C41 C54 120.1(5) . . . . ?
C18 C17 C41 C42 -61.7(6) . . . . ?
C18 C17 C10 C11 148.5(5) . . . . ?
C18 C17 C10 C9 -25.0(7) . . . . ?
C18 C19 C24 C25 3.5(7) . . . . ?
C18 C19 C24 C23 -178.6(5) . . . . ?
C18 C19 C20 C21 179.1(5) . . . . ?
C3 C16 C11 C10 -5.9(7) . . . . ?
C3 C16 C11 C12 178.4(4) . . . . ?
C3 C16 C15 C14 -178.1(5) . . . . ?
C3 C4 C9 C8 -169.7(4) . . . . ?
C3 C4 C9 C10 7.9(7) . . . . ?
C3 C4 C5 C6 174.9(5) . . . . ?
C17 C18 C19 C24 -175.2(5) . . . . ?
C17 C18 C19 C20 4.2(8) . . . . ?
C17 C18 C31 C30 -8.1(7) . . . . ?
C17 C18 C31 C26 173.6(4) . . . . ?
C17 C41 C42 C43 1.2(8) . . . . ?
C17 C41 C42 C47 -177.0(5) . . . . ?
C8 C9 C10 C17 -33.8(7) . . . . ?
C8 C9 C10 C11 152.1(4) . . . . ?
C54 C41 C42 C43 179.3(5) . . . . ?
C54 C41 C42 C47 1.2(7) . . . . ?
C54 C49 C50 C51 -2.7(8) . . . . ?
C54 C53 C52 C51 -0.2(9) . . . . ?
C16 C3 C4 C9 11.4(7) . . . . ?
C16 C3 C4 C5 -164.8(5) . . . . ?
C16 C11 C10 C17 -150.0(5) . . . . ?
C16 C11 C10 C9 23.8(6) . . . . ?
C16 C11 C12 C13 0.4(7) . . . . ?
C19 C18 C17 C41 -55.2(6) . . . . ?
C19 C18 C17 C10 127.8(5) . . . . ?
C19 C18 C31 C30 172.5(5) . . . . ?
C19 C18 C31 C26 -5.7(7) . . . . ?
C19 C24 C23 C22 -0.8(8) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C11 C16 C15 C14 2.0(8) . . . . ?
C48 C47 C46 C45 178.9(5) . . . . ?
C48 C49 C50 C51 -179.7(5) . . . . ?
C48 C55 C60 C59 180.0(5) . . . . ?
C48 C55 C60 C63 -1.3(8) . . . . ?
C48 C55 C56 C57 -179.5(5) . . . . ?
C48 C55 C56 C61 0.9(8) . . . . ?
C41 C17 C10 C11 -28.2(8) . . . . ?
C41 C17 C10 C9 158.2(4) . . . . ?
C41 C54 C49 C48 -2.7(8) . . . . ?
C41 C54 C49 C50 -179.6(5) . . . . ?
C41 C54 C53 C52 -179.0(5) . . . . ?
C41 C42 C43 C44 180.0(5) . . . . ?
C41 C42 C47 C48 1.0(8) . . . . ?
C41 C42 C47 C46 179.6(5) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C42 C47 C46 C45 0.3(8) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C4 C3 C16 C11 -12.3(7) . . . . ?
C4 C3 C16 C15 167.7(5) . . . . ?
C4 C9 C10 C17 148.5(5) . . . . ?
C4 C9 C10 C11 -25.6(7) . . . . ?
C4 C5 C6 C7 -4.3(8) . . . . ?
C9 C8 C7 C6 1.0(8) . . . . ?
C9 C4 C5 C6 -1.3(8) . . . . ?
C43 C42 C47 C48 -177.2(5) . . . . ?
C43 C42 C47 C46 1.5(7) . . . . ?
C26 C25 C24 C19 -9.6(7) . . . . ?
C26 C25 C24 C23 172.4(5) . . . . ?
C26 C25 C32 C37 82.8(6) . . . . ?
C26 C25 C32 C33 -94.5(7) . . . . ?
C24 C25 C26 C31 8.1(7) . . . . ?
C24 C25 C26 C27 -172.0(5) . . . . ?
C24 C25 C32 C37 -95.4(6) . . . . ?
C24 C25 C32 C33 87.3(6) . . . . ?
C24 C19 C20 C21 -1.5(8) . . . . ?
C47 C48 C49 C54 4.9(8) . . . . ?
C47 C48 C49 C50 -178.2(5) . . . . ?
C47 C48 C55 C60 96.3(6) . . . . ?
C47 C48 C55 C56 -84.2(7) . . . . ?
C47 C42 C43 C44 -1.9(8) . . . . ?
C47 C46 C45 C44 -1.7(8) . . . . ?
C10 C17 C41 C54 -63.1(7) . . . . ?
C10 C17 C41 C42 115.0(6) . . . . ?
C10 C11 C12 C13 -175.0(5) . . . . ?
C20 C19 C24 C25 -176.0(5) . . . . ?
C20 C19 C24 C23 2.0(7) . . . . ?
C49 C54 C41 C17 177.9(5) . . . . ?
C49 C54 C41 C42 -0.4(8) . . . . ?
C49 C54 C53 C52 -0.7(8) . . . . ?
C49 C48 C47 C42 -4.0(8) . . . . ?
C49 C48 C47 C46 177.4(5) . . . . ?
C49 C48 C55 C60 -85.4(7) . . . . ?
C49 C48 C55 C56 94.1(6) . . . . ?
C49 C50 C51 C52 1.8(9) . . . . ?
C55 C48 C47 C42 174.3(5) . . . . ?
C55 C48 C47 C46 -4.3(8) . . . . ?
C55 C48 C49 C54 -173.5(5) . . . . ?
C55 C48 C49 C50 3.4(8) . . . . ?
C55 C60 C59 C58 -0.9(8) . . . . ?
C31 C18 C17 C41 125.4(5) . . . . ?
C31 C18 C17 C10 -51.5(6) . . . . ?
C31 C18 C19 C24 4.1(7) . . . . ?
C31 C18 C19 C20 -176.4(5) . . . . ?
C31 C30 C29 C28 -3.0(9) . . . . ?
C31 C26 C27 C28 -1.9(8) . . . . ?
C60 C55 C56 C57 0.0(8) . . . . ?
C60 C55 C56 C61 -179.6(6) . . . . ?
C60 C59 C58 C57 0.8(9) . . . . ?
C60 C59 C58 C62 -178.7(5) . . . . ?
C27 C26 C31 C18 179.8(5) . . . . ?
C27 C26 C31 C30 1.4(7) . . . . ?
C27 C28 C29 C30 2.5(9) . . . . ?
C46 C45 C44 C43 1.3(9) . . . . ?
C32 C25 C26 C31 -170.1(5) . . . . ?
C32 C25 C26 C27 9.8(8) . . . . ?
C32 C25 C24 C19 168.5(4) . . . . ?
C32 C25 C24 C23 -9.4(8) . . . . ?
C32 C37 C36 C35 0.8(8) . . . . ?
C32 C33 C34 C35 -0.9(9) . . . . ?
C37 C32 C33 C34 0.9(8) . . . . ?
C37 C32 C33 C38 -178.6(5) . . . . ?
C37 C36 C35 C34 -0.8(9) . . . . ?
C37 C36 C35 C39 179.4(5) . . . . ?
C12 C11 C10 C17 25.3(8) . . . . ?
C12 C11 C10 C9 -160.9(5) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C5 C4 C9 C8 6.6(7) . . . . ?
C5 C4 C9 C10 -175.7(5) . . . . ?
C5 C6 C7 C8 4.4(8) . . . . ?
C23 C22 C21 C20 1.5(8) . . . . ?
C14 C13 C12 C11 0.6(8) . . . . ?
C29 C30 C31 C18 -177.3(5) . . . . ?
C29 C30 C31 C26 1.0(8) . . . . ?
C29 C28 C27 C26 0.0(8) . . . . ?
C59 C58 C57 C56 -0.3(9) . . . . ?
C53 C54 C41 C17 -4.0(8) . . . . ?
C53 C54 C41 C42 177.8(5) . . . . ?
C53 C54 C49 C48 179.1(5) . . . . ?
C53 C54 C49 C50 2.1(8) . . . . ?
C53 C52 C51 C50 -0.3(10) . . . . ?
C2 C3 C16 C11 173.5(5) . . . . ?
C2 C3 C16 C15 -6.5(8) . . . . ?
C2 C3 C4 C9 -174.3(5) . . . . ?
C2 C3 C4 C5 9.5(8) . . . . ?
C58 C57 C56 C55 -0.1(9) . . . . ?
C58 C57 C56 C61 179.5(6) . . . . ?
C15 C16 C11 C10 174.1(5) . . . . ?
C15 C16 C11 C12 -1.6(7) . . . . ?
C7 C8 C9 C4 -6.5(7) . . . . ?
C7 C8 C9 C10 175.7(5) . . . . ?
C33 C32 C37 C36 -0.9(8) . . . . ?
C33 C32 C37 C40 -179.7(5) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C33 C34 C35 C39 -179.3(5) . . . . ?
C56 C55 C60 C59 0.5(8) . . . . ?
C56 C55 C60 C63 179.2(5) . . . . ?
C40 C37 C36 C35 179.7(5) . . . . ?
C63 C60 C59 C58 -179.7(5) . . . . ?
C38 C33 C34 C35 178.6(5) . . . . ?
C62 C58 C57 C56 179.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.710 0.500 685.4 131.2 '4 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xdi210116
_database_code_depnum_ccdc_archive 'CCDC 2123625'
loop_
_audit_author_name
_audit_author_address
'Nishiuchi T.'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nishiuchit13@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C91 H67'
_chemical_formula_sum            'C91 H67'
_chemical_formula_weight         1160.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C91 H67'
_chemical_oxdiff_usercomment     TantM-A_Diels-Alder
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4442(6)
_cell_length_b                   16.8575(5)
_cell_length_c                   17.7961(4)
_cell_angle_alpha                63.340(3)
_cell_angle_beta                 70.016(3)
_cell_angle_gamma                86.686(3)
_cell_volume                     3866.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24848
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      30.2210
_cell_measurement_theta_min      1.6000
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1226
_exptl_crystal_preparation       Recrystallization
_exptl_crystal_recrystallization_method 'From chloroform and pentane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.581
_diffrn_ambient_temperature      120.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  91.00   0.50  125.10    --   12.33  28.00 -46.00  206
  2  ω     65.00  90.00   0.50  125.10    --   12.33  37.00-120.00   50
  3  ω     -5.00  50.00   0.50  125.10    --   12.33  37.00-120.00  110
  4  ω    -16.00  87.00   0.50  125.10    --   12.33  77.00 -30.00  206
  5  ω    -24.00  30.00   0.50  125.10    --   12.33 -28.00 151.00  108
  6  ω    -11.00  52.00   0.50  125.10    --   12.33 -99.00 120.00  126
  7  ω    -41.00  -5.00   0.50  125.10    --   -7.01 -57.00  30.00   72
  8  ω    -10.00  51.00   0.50  125.10    --   12.33 -99.00 -60.00  122
  9  ω    -10.00  51.00   0.50  125.10    --   12.33 -99.00-180.00  122
 10  ω    -36.00  35.00   0.50  125.10    --   12.33 -37.00-150.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0463784000
_diffrn_orient_matrix_UB_12      -0.0103612000
_diffrn_orient_matrix_UB_13      -0.0070283000
_diffrn_orient_matrix_UB_21      -0.0075385000
_diffrn_orient_matrix_UB_22      -0.0136168000
_diffrn_orient_matrix_UB_23      0.0458919000
_diffrn_orient_matrix_UB_31      -0.0145509000
_diffrn_orient_matrix_UB_32      -0.0441924000
_diffrn_orient_matrix_UB_33      0.0108856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12823
_reflns_number_total             19675
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         19675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00M(H00M), C00N(H00N), C00P(H00P), C00S(H00S), C00T(H00T),
 C00X(H00X), C010(H010), C011(H011), C012(H012), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E),
 C01F(H01F), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C024(H024), C025(H025), C027(H027), C028(H028),
 C029(H029), C02B(H02G), C02C(H02H), C02D(H02I), C02E(H02J), C02F(H02K),
 C02G(H02L)
2.b Idealised Me refined as rotating group:
 C01W(H01C,H01G,H01P), C023(H02A,H02B,H02C), C02A(H02D,H02E,H02F), C02H(H02M,
 H02N,H02O), C02I(H02P,H02Q,H02R), C02J(H02S,H02T,H02U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.33736(11) 0.82801(9) 0.52503(9) 0.0274(3) Uani 1 1 d . . . . .
C002 C 0.56245(10) 0.78262(9) 0.56049(9) 0.0252(3) Uani 1 1 d . . . . .
C003 C 0.27532(11) 0.81925(9) 0.48427(9) 0.0286(3) Uani 1 1 d . . . . .
C004 C 0.30005(10) 0.84748(9) 0.59978(9) 0.0270(3) Uani 1 1 d . . . . .
C005 C 0.60392(10) 0.72532(9) 0.62440(9) 0.0262(3) Uani 1 1 d . . . . .
C006 C 0.55464(11) 0.64328(9) 0.69595(9) 0.0265(3) Uani 1 1 d . . . . .
C007 C 0.20240(11) 0.84669(9) 0.63937(9) 0.0298(3) Uani 1 1 d . . . . .
C008 C 0.14183(11) 0.83462(9) 0.60064(10) 0.0308(3) Uani 1 1 d . . . . .
C009 C 0.47462(10) 0.75537(9) 0.56646(9) 0.0261(3) Uani 1 1 d . . . . .
C00A C 0.17849(11) 0.82517(9) 0.52105(10) 0.0299(3) Uani 1 1 d . . . . .
C00B C 0.46629(10) 0.61602(9) 0.70393(9) 0.0270(3) Uani 1 1 d . . . . .
C00C C 0.49134(10) 0.84371(9) 0.40140(9) 0.0272(3) Uani 1 1 d . . . . .
C00D C 0.59550(11) 0.61348(9) 0.82899(9) 0.0276(3) Uani 1 1 d . . . . .
H00D H 0.564406 0.663495 0.829972 0.033 Uiso 1 1 calc R U . . .
C00E C 0.42610(11) 0.67129(9) 0.63821(9) 0.0268(3) Uani 1 1 d . . . . .
C00F C 0.43492(11) 0.81156(9) 0.49699(9) 0.0298(3) Uani 1 1 d . . . . .
C00G C 0.53461(11) 0.96240(9) 0.24309(9) 0.0287(3) Uani 1 1 d . . . . .
C00H C 0.59666(10) 0.58757(9) 0.76473(9) 0.0267(3) Uani 1 1 d . . . . .
C00I C 0.49041(10) 0.93345(9) 0.33808(9) 0.0264(3) Uani 1 1 d . . . . .
C00J C 0.63792(11) 0.56932(9) 0.89189(9) 0.0282(3) Uani 1 1 d . . . . .
C00K C 0.54373(11) 0.78516(9) 0.36911(9) 0.0282(3) Uani 1 1 d . . . . .
C00L C 0.73004(12) 0.44469(9) 0.95761(10) 0.0313(3) Uani 1 1 d . . . . .
C00M C 0.44859(11) 0.99874(9) 0.36505(10) 0.0286(3) Uani 1 1 d . . . . .
H00M H 0.421668 0.982433 0.427361 0.034 Uiso 1 1 calc R U . . .
C00N C 0.61212(11) 0.86904(9) 0.49505(9) 0.0289(3) Uani 1 1 d . . . . .
H00N H 0.584926 0.909659 0.454201 0.035 Uiso 1 1 calc R U . . .
C00O C 0.64098(11) 0.61129(9) 0.94977(9) 0.0307(3) Uani 1 1 d . . . . .
C00P C 0.35819(11) 0.87223(9) 0.63534(10) 0.0301(3) Uani 1 1 d . . . . .
H00P H 0.423629 0.877388 0.607813 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.64054(11) 0.51271(9) 0.76432(9) 0.0286(3) Uani 1 1 d . . . . .
C00R C 0.58308(11) 0.90317(9) 0.21239(9) 0.0299(3) Uani 1 1 d . . . . .
C00S C 0.41555(11) 0.53250(9) 0.77523(10) 0.0312(3) Uani 1 1 d . . . . .
H00S H 0.440690 0.496418 0.819902 0.037 Uiso 1 1 calc R U . . .
C00T C 0.69392(11) 0.75363(9) 0.61435(10) 0.0297(3) Uani 1 1 d . . . . .
H00T H 0.723019 0.714666 0.654226 0.036 Uiso 1 1 calc R U . . .
C00U C 0.64444(11) 0.48461(9) 0.69464(10) 0.0306(3) Uani 1 1 d . . . . .
C00V C 0.03985(11) 0.83294(10) 0.64281(10) 0.0320(3) Uani 1 1 d . . . . .
C00W C 0.68215(11) 0.46548(9) 0.82870(9) 0.0292(3) Uani 1 1 d . . . . .
C00X C 0.44611(11) 1.08373(10) 0.30415(10) 0.0319(3) Uani 1 1 d . . . . .
H00X H 0.417834 1.125484 0.324507 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.62444(12) 0.93070(10) 0.11366(10) 0.0340(4) Uani 1 1 d . . . . .
C00Z C 0.68173(11) 0.49373(9) 0.89243(9) 0.0290(3) Uani 1 1 d . . . . .
C010 C -0.09519(11) 0.91004(10) 0.66765(10) 0.0332(3) Uani 1 1 d . . . . .
H010 H -0.121480 0.964534 0.658369 0.040 Uiso 1 1 calc R U . . .
C011 C 0.69656(11) 0.89447(9) 0.48973(10) 0.0329(3) Uani 1 1 d . . . . .
H011 H 0.727109 0.952409 0.445980 0.039 Uiso 1 1 calc R U . . .
C012 C 0.52874(12) 1.05132(10) 0.18184(10) 0.0327(3) Uani 1 1 d . . . . .
H012 H 0.555838 1.070008 0.119061 0.039 Uiso 1 1 calc R U . . .
C013 C 0.59041(11) 0.81681(9) 0.27396(10) 0.0300(3) Uani 1 1 d . . . . .
C014 C 0.72784(11) 0.38424(9) 0.82904(10) 0.0317(3) Uani 1 1 d . . . . .
C015 C 0.30386(12) 0.79722(10) 0.41114(10) 0.0341(3) Uani 1 1 d . . . . .
H015 H 0.366793 0.788244 0.388019 0.041 Uiso 1 1 calc R U . . .
C016 C 0.34033(11) 0.63599(9) 0.64495(10) 0.0329(3) Uani 1 1 d . . . . .
H016 H 0.314132 0.669365 0.600363 0.040 Uiso 1 1 calc R U . . .
C017 C 0.32178(12) 0.88862(10) 0.70798(10) 0.0349(4) Uani 1 1 d . . . . .
H017 H 0.362060 0.905364 0.729851 0.042 Uiso 1 1 calc R U . . .
C018 C -0.00023(11) 0.91305(9) 0.62905(10) 0.0311(3) Uani 1 1 d . . . . .
C019 C 0.54539(12) 0.69332(10) 0.42586(10) 0.0350(4) Uani 1 1 d . . . . .
H019 H 0.512887 0.669874 0.488743 0.042 Uiso 1 1 calc R U . . .
C01A C 0.48524(12) 1.11020(10) 0.21107(10) 0.0344(3) Uani 1 1 d . . . . .
H01A H 0.481253 1.168853 0.168973 0.041 Uiso 1 1 calc R U . . .
C01B C 0.11801(12) 0.81703(10) 0.47877(11) 0.0353(3) Uani 1 1 d . . . . .
H01B H 0.054055 0.822910 0.501913 0.042 Uiso 1 1 calc R U . . .
C01C C -0.15340(11) 0.83039(10) 0.71939(10) 0.0343(3) Uani 1 1 d . . . . .
C01D C 0.16716(12) 0.86066(10) 0.71741(10) 0.0354(4) Uani 1 1 d . . . . .
H01D H 0.102022 0.855712 0.746600 0.042 Uiso 1 1 calc R U . . .
C01E C 0.22525(12) 0.88091(11) 0.75058(11) 0.0388(4) Uani 1 1 d . . . . .
H01E H 0.200574 0.889850 0.802599 0.047 Uiso 1 1 calc R U . . .
C01F C 0.56253(12) 0.64487(10) 0.98711(10) 0.0349(4) Uani 1 1 d . . . . .
H01F H 0.505119 0.632926 0.983470 0.042 Uiso 1 1 calc R U . . .
C01G C 0.57102(13) 0.91193(10) 0.07219(10) 0.0392(4) Uani 1 1 d . . . . .
C01H C 0.24381(12) 0.78872(11) 0.37369(11) 0.0387(4) Uani 1 1 d . . . . .
H01H H 0.265369 0.774300 0.325020 0.046 Uiso 1 1 calc R U . . .
C01I C 0.33271(12) 0.50376(10) 0.78052(10) 0.0354(4) Uani 1 1 d . . . . .
H01I H 0.299827 0.448664 0.829179 0.042 Uiso 1 1 calc R U . . .
C01J C 0.73953(11) 0.83525(10) 0.54897(10) 0.0337(3) Uani 1 1 d . . . . .
H01J H 0.799936 0.852339 0.543152 0.040 Uiso 1 1 calc R U . . .
C01K C 0.68104(13) 0.40356(10) 1.04992(10) 0.0373(4) Uani 1 1 d . . . . .
H01K H 0.616191 0.406469 1.072033 0.045 Uiso 1 1 calc R U . . .
C01L C 0.15003(12) 0.80110(11) 0.40642(11) 0.0398(4) Uani 1 1 d . . . . .
H01L H 0.109223 0.798303 0.377831 0.048 Uiso 1 1 calc R U . . .
C01M C 0.72355(12) 0.62757(10) 0.95828(10) 0.0363(4) Uani 1 1 d . . . . .
H01M H 0.777454 0.603607 0.935096 0.044 Uiso 1 1 calc R U . . .
C01N C 0.69630(12) 0.30065(10) 0.90362(11) 0.0372(4) Uani 1 1 d . . . . .
H01N H 0.646393 0.294989 0.955675 0.045 Uiso 1 1 calc R U . . .
C01O C 0.59638(12) 0.40458(10) 0.71831(10) 0.0351(4) Uani 1 1 d . . . . .
H01O H 0.558608 0.368376 0.779197 0.042 Uiso 1 1 calc R U . . .
C01P C 0.71496(13) 0.97162(10) 0.06402(11) 0.0399(4) Uani 1 1 d . . . . .
C01Q C -0.01780(12) 0.75094(10) 0.69611(11) 0.0390(4) Uani 1 1 d . . . . .
C01R C 0.69724(13) 0.53706(10) 0.60475(10) 0.0383(4) Uani 1 1 d . . . . .
H01R H 0.728801 0.592873 0.586873 0.046 Uiso 1 1 calc R U . . .
C01S C 0.59202(13) 0.63793(10) 0.39301(11) 0.0400(4) Uani 1 1 d . . . . .
H01S H 0.590755 0.576815 0.432911 0.048 Uiso 1 1 calc R U . . .
C01T C 0.29509(12) 0.55550(10) 0.71387(11) 0.0379(4) Uani 1 1 d . . . . .
H01T H 0.237750 0.534153 0.716958 0.045 Uiso 1 1 calc R U . . .
C01U C 0.64116(12) 0.75712(10) 0.24292(11) 0.0363(4) Uani 1 1 d . . . . .
H01U H 0.675101 0.778568 0.180518 0.044 Uiso 1 1 calc R U . . .
C01V C 0.64208(13) 0.67062(11) 0.30030(11) 0.0417(4) Uani 1 1 d . . . . .
H01V H 0.676360 0.632245 0.278056 0.050 Uiso 1 1 calc R U . . .
C01W C 0.06020(12) 1.00150(10) 0.57251(12) 0.0401(4) Uani 1 1 d . . . . .
H01C H 0.095979 1.008580 0.605637 0.060 Uiso 1 1 calc R U . . .
H01G H 0.021104 1.050146 0.558889 0.060 Uiso 1 1 calc R U . . .
H01P H 0.102756 1.003176 0.516317 0.060 Uiso 1 1 calc R U . . .
C01X C -0.11239(12) 0.75132(11) 0.73224(11) 0.0400(4) Uani 1 1 d . . . . .
H01X H -0.150944 0.695963 0.767028 0.048 Uiso 1 1 calc R U . . .
C01Y C 0.61063(16) 0.93632(11) -0.01922(11) 0.0485(5) Uani 1 1 d . . . . .
H01Y H 0.574456 0.924884 -0.047794 0.058 Uiso 1 1 calc R U . . .
C01Z C 0.82483(13) 0.44028(11) 0.92716(12) 0.0411(4) Uani 1 1 d . . . . .
H01Z H 0.859188 0.467788 0.864408 0.049 Uiso 1 1 calc R U . . .
C020 C 0.80130(12) 0.39053(11) 0.75453(11) 0.0394(4) Uani 1 1 d . . . . .
H020 H 0.823960 0.447095 0.703353 0.047 Uiso 1 1 calc R U . . .
C021 C 0.56694(14) 0.69550(11) 1.02953(11) 0.0427(4) Uani 1 1 d . . . . .
H021 H 0.512887 0.718069 1.054669 0.051 Uiso 1 1 calc R U . . .
C022 C 0.72765(14) 0.67866(11) 1.00048(11) 0.0435(4) Uani 1 1 d . . . . .
H022 H 0.784521 0.689924 1.005439 0.052 Uiso 1 1 calc R U . . .
C023 C -0.25586(12) 0.82900(11) 0.76077(12) 0.0408(4) Uani 1 1 d . . . . .
H02A H -0.271404 0.819469 0.822628 0.061 Uiso 1 1 calc R U . . .
H02B H -0.288153 0.780458 0.761038 0.061 Uiso 1 1 calc R U . . .
H02C H -0.275133 0.886166 0.725742 0.061 Uiso 1 1 calc R U . . .
C024 C 0.60304(13) 0.37728(11) 0.65421(11) 0.0421(4) Uani 1 1 d . . . . .
H024 H 0.569815 0.322561 0.671359 0.051 Uiso 1 1 calc R U . . .
C025 C 0.72646(15) 0.35833(11) 1.10979(12) 0.0477(5) Uani 1 1 d . . . . .
H025 H 0.692290 0.329364 1.172579 0.057 Uiso 1 1 calc R U . . .
C026 C 0.70050(16) 0.97649(11) -0.06980(11) 0.0521(5) Uani 1 1 d . . . . .
C027 C 0.75177(15) 0.99292(11) -0.02702(11) 0.0481(5) Uani 1 1 d . . . . .
H027 H 0.814123 1.019591 -0.060683 0.058 Uiso 1 1 calc R U . . .
C028 C 0.65008(15) 0.71297(11) 1.03507(11) 0.0458(5) Uani 1 1 d . . . . .
H028 H 0.653677 0.748780 1.062853 0.055 Uiso 1 1 calc R U . . .
C029 C 0.70449(14) 0.50911(11) 0.54094(11) 0.0445(4) Uani 1 1 d . . . . .
H029 H 0.741880 0.545159 0.479880 0.053 Uiso 1 1 calc R U . . .
C02A C 0.47425(14) 0.86439(12) 0.12549(12) 0.0484(5) Uani 1 1 d . . . . .
H02D H 0.476936 0.802049 0.165897 0.073 Uiso 1 1 calc R U . . .
H02E H 0.444247 0.866317 0.084355 0.073 Uiso 1 1 calc R U . . .
H02F H 0.438511 0.893830 0.160951 0.073 Uiso 1 1 calc R U . . .
C02B C 0.65743(14) 0.42878(11) 0.56576(12) 0.0464(4) Uani 1 1 d . . . . .
H02G H 0.662660 0.409348 0.522024 0.056 Uiso 1 1 calc R U . . .
C02C C 0.73746(14) 0.22560(11) 0.90223(13) 0.0463(4) Uani 1 1 d . . . . .
H02H H 0.715352 0.168850 0.953253 0.056 Uiso 1 1 calc R U . . .
C02D C 0.81014(14) 0.23298(12) 0.82730(13) 0.0506(5) Uani 1 1 d . . . . .
H02I H 0.837918 0.181433 0.826576 0.061 Uiso 1 1 calc R U . . .
C02E C 0.86999(15) 0.39614(13) 0.98737(14) 0.0530(5) Uani 1 1 d . . . . .
H02J H 0.935041 0.394011 0.965794 0.064 Uiso 1 1 calc R U . . .
C02F C 0.82035(16) 0.35524(13) 1.07879(14) 0.0557(5) Uani 1 1 d . . . . .
H02K H 0.851259 0.325037 1.120067 0.067 Uiso 1 1 calc R U . . .
C02G C 0.84241(14) 0.31519(12) 0.75351(13) 0.0482(4) Uani 1 1 d . . . . .
H02L H 0.892747 0.320519 0.701880 0.058 Uiso 1 1 calc R U . . .
C02H C 0.02461(15) 0.66357(11) 0.71417(15) 0.0597(6) Uani 1 1 d . . . . .
H02M H -0.024161 0.613350 0.755206 0.090 Uiso 1 1 calc R U . . .
H02N H 0.070854 0.660484 0.741529 0.090 Uiso 1 1 calc R U . . .
H02O H 0.054495 0.660539 0.657428 0.090 Uiso 1 1 calc R U . . .
C02I C 0.77252(15) 0.99336(15) 0.10726(13) 0.0594(5) Uani 1 1 d . . . . .
H02P H 0.836760 1.012917 0.065378 0.089 Uiso 1 1 calc R U . . .
H02Q H 0.770783 0.940058 0.162195 0.089 Uiso 1 1 calc R U . . .
H02R H 0.747416 1.041246 0.122314 0.089 Uiso 1 1 calc R U . . .
C02J C 0.7414(2) 1.00227(14) -0.16888(12) 0.0763(8) Uani 1 1 d . . . . .
H02S H 0.792325 0.966673 -0.179615 0.115 Uiso 1 1 calc R U . . .
H02T H 0.765057 1.065850 -0.202801 0.115 Uiso 1 1 calc R U . . .
H02U H 0.693432 0.991023 -0.188529 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C003 1.433(2) . ?
C001 C004 1.434(2) . ?
C001 C00F 1.469(2) . ?
C002 C005 1.4413(19) . ?
C002 C009 1.411(2) . ?
C002 C00N 1.4363(19) . ?
C003 C00A 1.431(2) . ?
C003 C015 1.431(2) . ?
C004 C007 1.428(2) . ?
C004 C00P 1.432(2) . ?
C005 C006 1.411(2) . ?
C005 C00T 1.422(2) . ?
C006 C00B 1.405(2) . ?
C006 C00H 1.4975(19) . ?
C007 C008 1.407(2) . ?
C007 C01D 1.429(2) . ?
C008 C00A 1.413(2) . ?
C008 C00V 1.491(2) . ?
C009 C00E 1.4303(19) . ?
C009 C00F 1.4839(19) . ?
C00A C01B 1.430(2) . ?
C00B C00E 1.4398(19) . ?
C00B C00S 1.432(2) . ?
C00C C00F 1.470(2) . ?
C00C C00I 1.4274(19) . ?
C00C C00K 1.435(2) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.3900(19) . ?
C00D C00J 1.391(2) . ?
C00E C016 1.429(2) . ?
C00G C00I 1.4391(19) . ?
C00G C00R 1.407(2) . ?
C00G C012 1.4244(19) . ?
C00H C00Q 1.399(2) . ?
C00I C00M 1.428(2) . ?
C00J C00O 1.5016(19) . ?
C00J C00Z 1.405(2) . ?
C00K C013 1.439(2) . ?
C00K C019 1.424(2) . ?
C00L C00Z 1.498(2) . ?
C00L C01K 1.393(2) . ?
C00L C01Z 1.387(2) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.363(2) . ?
C00N H00N 0.9500 . ?
C00N C011 1.355(2) . ?
C00O C01F 1.392(2) . ?
C00O C01M 1.391(2) . ?
C00P H00P 0.9500 . ?
C00P C017 1.367(2) . ?
C00Q C00U 1.496(2) . ?
C00Q C00W 1.409(2) . ?
C00R C00Y 1.499(2) . ?
C00R C013 1.403(2) . ?
C00S H00S 0.9500 . ?
C00S C01I 1.352(2) . ?
C00T H00T 0.9500 . ?
C00T C01J 1.363(2) . ?
C00U C01O 1.393(2) . ?
C00U C01R 1.389(2) . ?
C00V C018 1.406(2) . ?
C00V C01Q 1.411(2) . ?
C00W C00Z 1.411(2) . ?
C00W C014 1.502(2) . ?
C00X H00X 0.9500 . ?
C00X C01A 1.411(2) . ?
C00Y C01G 1.408(2) . ?
C00Y C01P 1.390(2) . ?
C010 H010 0.9500 . ?
C010 C018 1.383(2) . ?
C010 C01C 1.387(2) . ?
C011 H011 0.9500 . ?
C011 C01J 1.416(2) . ?
C012 H012 0.9500 . ?
C012 C01A 1.362(2) . ?
C013 C01U 1.430(2) . ?
C014 C01N 1.394(2) . ?
C014 C020 1.384(2) . ?
C015 H015 0.9500 . ?
C015 C01H 1.359(2) . ?
C016 H016 0.9500 . ?
C016 C01T 1.365(2) . ?
C017 H017 0.9500 . ?
C017 C01E 1.406(2) . ?
C018 C01W 1.510(2) . ?
C019 H019 0.9500 . ?
C019 C01S 1.363(2) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01L 1.354(2) . ?
C01C C01X 1.399(2) . ?
C01C C023 1.496(2) . ?
C01D H01D 0.9500 . ?
C01D C01E 1.359(2) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C021 1.387(2) . ?
C01G C01Y 1.392(2) . ?
C01G C02A 1.504(3) . ?
C01H H01H 0.9500 . ?
C01H C01L 1.407(2) . ?
C01I H01I 0.9500 . ?
C01I C01T 1.411(2) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C025 1.389(2) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C022 1.389(2) . ?
C01N H01N 0.9500 . ?
C01N C02C 1.389(2) . ?
C01O H01O 0.9500 . ?
C01O C024 1.382(2) . ?
C01P C027 1.396(2) . ?
C01P C02I 1.508(3) . ?
C01Q C01X 1.381(2) . ?
C01Q C02H 1.520(2) . ?
C01R H01R 0.9500 . ?
C01R C029 1.382(2) . ?
C01S H01S 0.9500 . ?
C01S C01V 1.409(2) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01V 1.357(2) . ?
C01V H01V 0.9500 . ?
C01W H01C 0.9800 . ?
C01W H01G 0.9800 . ?
C01W H01P 0.9800 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C026 1.380(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C02E 1.387(2) . ?
C020 H020 0.9500 . ?
C020 C02G 1.391(2) . ?
C021 H021 0.9500 . ?
C021 C028 1.379(3) . ?
C022 H022 0.9500 . ?
C022 C028 1.373(3) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H024 0.9500 . ?
C024 C02B 1.375(3) . ?
C025 H025 0.9500 . ?
C025 C02F 1.371(3) . ?
C026 C027 1.382(3) . ?
C026 C02J 1.510(2) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02B 1.384(3) . ?
C02A H02D 0.9800 . ?
C02A H02E 0.9800 . ?
C02A H02F 0.9800 . ?
C02B H02G 0.9500 . ?
C02C H02H 0.9500 . ?
C02C C02D 1.378(3) . ?
C02D H02I 0.9500 . ?
C02D C02G 1.376(3) . ?
C02E H02J 0.9500 . ?
C02E C02F 1.383(3) . ?
C02F H02K 0.9500 . ?
C02G H02L 0.9500 . ?
C02H H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02I H02P 0.9800 . ?
C02I H02Q 0.9800 . ?
C02I H02R 0.9800 . ?
C02J H02S 0.9800 . ?
C02J H02T 0.9800 . ?
C02J H02U 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 C001 C004 117.93(13) . . ?
C003 C001 C00F 122.30(13) . . ?
C004 C001 C00F 119.63(13) . . ?
C009 C002 C005 120.42(12) . . ?
C009 C002 C00N 122.56(12) . . ?
C00N C002 C005 116.94(13) . . ?
C00A C003 C001 120.20(13) . . ?
C00A C003 C015 116.59(13) . . ?
C015 C003 C001 123.01(14) . . ?
C007 C004 C001 120.71(13) . . ?
C007 C004 C00P 117.14(13) . . ?
C00P C004 C001 122.09(14) . . ?
C006 C005 C002 119.87(13) . . ?
C006 C005 C00T 121.31(12) . . ?
C00T C005 C002 118.82(12) . . ?
C005 C006 C00H 118.88(13) . . ?
C00B C006 C005 120.38(12) . . ?
C00B C006 C00H 120.71(12) . . ?
C004 C007 C01D 119.20(13) . . ?
C008 C007 C004 120.37(13) . . ?
C008 C007 C01D 120.40(14) . . ?
C007 C008 C00A 119.50(14) . . ?
C007 C008 C00V 120.13(13) . . ?
C00A C008 C00V 120.36(13) . . ?
C002 C009 C00E 119.19(12) . . ?
C002 C009 C00F 120.35(12) . . ?
C00E C009 C00F 120.41(13) . . ?
C008 C00A C003 120.70(13) . . ?
C008 C00A C01B 120.01(15) . . ?
C01B C00A C003 119.22(14) . . ?
C006 C00B C00E 120.00(13) . . ?
C006 C00B C00S 121.36(13) . . ?
C00S C00B C00E 118.62(13) . . ?
C00I C00C C00F 119.84(12) . . ?
C00I C00C C00K 118.77(13) . . ?
C00K C00C C00F 121.30(12) . . ?
C00H C00D H00D 118.6 . . ?
C00H C00D C00J 122.80(13) . . ?
C00J C00D H00D 118.6 . . ?
C009 C00E C00B 120.08(13) . . ?
C016 C00E C009 122.49(13) . . ?
C016 C00E C00B 117.31(13) . . ?
C001 C00F C009 119.32(12) . . ?
C001 C00F C00C 120.95(12) . . ?
C00C C00F C009 119.54(13) . . ?
C00R C00G C00I 119.82(12) . . ?
C00R C00G C012 121.26(13) . . ?
C012 C00G C00I 118.92(13) . . ?
C00D C00H C006 118.70(12) . . ?
C00D C00H C00Q 118.81(13) . . ?
C00Q C00H C006 122.43(12) . . ?
C00C C00I C00G 120.54(12) . . ?
C00C C00I C00M 122.38(13) . . ?
C00M C00I C00G 117.05(12) . . ?
C00D C00J C00O 116.82(12) . . ?
C00D C00J C00Z 118.85(13) . . ?
C00Z C00J C00O 124.10(13) . . ?
C00C C00K C013 119.48(12) . . ?
C019 C00K C00C 123.28(13) . . ?
C019 C00K C013 116.97(13) . . ?
C01K C00L C00Z 120.80(15) . . ?
C01Z C00L C00Z 120.56(14) . . ?
C01Z C00L C01K 118.64(14) . . ?
C00I C00M H00M 119.0 . . ?
C00X C00M C00I 122.02(13) . . ?
C00X C00M H00M 119.0 . . ?
C002 C00N H00N 119.0 . . ?
C011 C00N C002 122.09(13) . . ?
C011 C00N H00N 119.0 . . ?
C01F C00O C00J 119.73(14) . . ?
C01M C00O C00J 121.44(14) . . ?
C01M C00O C01F 118.35(14) . . ?
C004 C00P H00P 119.2 . . ?
C017 C00P C004 121.57(15) . . ?
C017 C00P H00P 119.2 . . ?
C00H C00Q C00U 119.82(12) . . ?
C00H C00Q C00W 119.52(13) . . ?
C00W C00Q C00U 120.65(12) . . ?
C00G C00R C00Y 120.27(12) . . ?
C013 C00R C00G 120.30(13) . . ?
C013 C00R C00Y 119.40(12) . . ?
C00B C00S H00S 119.2 . . ?
C01I C00S C00B 121.61(14) . . ?
C01I C00S H00S 119.2 . . ?
C005 C00T H00T 119.2 . . ?
C01J C00T C005 121.69(13) . . ?
C01J C00T H00T 119.2 . . ?
C01O C00U C00Q 120.95(13) . . ?
C01R C00U C00Q 120.81(14) . . ?
C01R C00U C01O 118.23(14) . . ?
C018 C00V C008 120.44(13) . . ?
C018 C00V C01Q 119.18(14) . . ?
C01Q C00V C008 120.38(13) . . ?
C00Q C00W C00Z 120.87(13) . . ?
C00Q C00W C014 119.39(12) . . ?
C00Z C00W C014 119.75(12) . . ?
C00M C00X H00X 119.7 . . ?
C00M C00X C01A 120.51(13) . . ?
C01A C00X H00X 119.7 . . ?
C01G C00Y C00R 118.89(15) . . ?
C01P C00Y C00R 120.86(14) . . ?
C01P C00Y C01G 120.22(14) . . ?
C00J C00Z C00L 121.04(12) . . ?
C00J C00Z C00W 119.12(13) . . ?
C00W C00Z C00L 119.81(13) . . ?
C018 C010 H010 118.8 . . ?
C018 C010 C01C 122.40(14) . . ?
C01C C010 H010 118.8 . . ?
C00N C011 H011 119.8 . . ?
C00N C011 C01J 120.43(13) . . ?
C01J C011 H011 119.8 . . ?
C00G C012 H012 119.2 . . ?
C01A C012 C00G 121.62(14) . . ?
C01A C012 H012 119.2 . . ?
C00R C013 C00K 120.84(13) . . ?
C00R C013 C01U 120.39(13) . . ?
C01U C013 C00K 118.71(13) . . ?
C01N C014 C00W 120.88(14) . . ?
C020 C014 C00W 120.62(13) . . ?
C020 C014 C01N 118.49(14) . . ?
C003 C015 H015 118.9 . . ?
C01H C015 C003 122.13(16) . . ?
C01H C015 H015 118.9 . . ?
C00E C016 H016 119.2 . . ?
C01T C016 C00E 121.66(14) . . ?
C01T C016 H016 119.2 . . ?
C00P C017 H017 119.7 . . ?
C00P C017 C01E 120.56(15) . . ?
C01E C017 H017 119.7 . . ?
C00V C018 C01W 120.05(14) . . ?
C010 C018 C00V 119.50(13) . . ?
C010 C018 C01W 120.46(13) . . ?
C00K C019 H019 118.9 . . ?
C01S C019 C00K 122.21(15) . . ?
C01S C019 H019 118.9 . . ?
C00X C01A H01A 120.1 . . ?
C012 C01A C00X 119.74(13) . . ?
C012 C01A H01A 120.1 . . ?
C00A C01B H01B 119.3 . . ?
C01L C01B C00A 121.37(16) . . ?
C01L C01B H01B 119.3 . . ?
C010 C01C C01X 117.35(15) . . ?
C010 C01C C023 121.31(14) . . ?
C01X C01C C023 121.33(14) . . ?
C007 C01D H01D 119.4 . . ?
C01E C01D C007 121.13(15) . . ?
C01E C01D H01D 119.4 . . ?
C017 C01E H01E 120.0 . . ?
C01D C01E C017 120.07(15) . . ?
C01D C01E H01E 120.0 . . ?
C00O C01F H01F 119.5 . . ?
C021 C01F C00O 120.99(16) . . ?
C021 C01F H01F 119.5 . . ?
C00Y C01G C02A 121.06(14) . . ?
C01Y C01G C00Y 118.47(17) . . ?
C01Y C01G C02A 120.46(16) . . ?
C015 C01H H01H 119.7 . . ?
C015 C01H C01L 120.52(15) . . ?
C01L C01H H01H 119.7 . . ?
C00S C01I H01I 120.0 . . ?
C00S C01I C01T 120.06(14) . . ?
C01T C01I H01I 120.0 . . ?
C00T C01J C011 119.78(15) . . ?
C00T C01J H01J 120.1 . . ?
C011 C01J H01J 120.1 . . ?
C00L C01K H01K 119.8 . . ?
C025 C01K C00L 120.37(17) . . ?
C025 C01K H01K 119.8 . . ?
C01B C01L C01H 119.88(15) . . ?
C01B C01L H01L 120.1 . . ?
C01H C01L H01L 120.1 . . ?
C00O C01M H01M 119.8 . . ?
C022 C01M C00O 120.39(16) . . ?
C022 C01M H01M 119.8 . . ?
C014 C01N H01N 119.8 . . ?
C02C C01N C014 120.36(16) . . ?
C02C C01N H01N 119.8 . . ?
C00U C01O H01O 119.6 . . ?
C024 C01O C00U 120.72(15) . . ?
C024 C01O H01O 119.6 . . ?
C00Y C01P C027 118.84(16) . . ?
C00Y C01P C02I 120.79(15) . . ?
C027 C01P C02I 120.37(17) . . ?
C00V C01Q C02H 119.91(15) . . ?
C01X C01Q C00V 119.26(14) . . ?
C01X C01Q C02H 120.82(15) . . ?
C00U C01R H01R 119.6 . . ?
C029 C01R C00U 120.86(15) . . ?
C029 C01R H01R 119.6 . . ?
C019 C01S H01S 119.8 . . ?
C019 C01S C01V 120.50(14) . . ?
C01V C01S H01S 119.8 . . ?
C016 C01T C01I 120.59(15) . . ?
C016 C01T H01T 119.7 . . ?
C01I C01T H01T 119.7 . . ?
C013 C01U H01U 119.2 . . ?
C01V C01U C013 121.68(15) . . ?
C01V C01U H01U 119.2 . . ?
C01S C01V H01V 120.1 . . ?
C01U C01V C01S 119.74(14) . . ?
C01U C01V H01V 120.1 . . ?
C018 C01W H01C 109.5 . . ?
C018 C01W H01G 109.5 . . ?
C018 C01W H01P 109.5 . . ?
H01C C01W H01G 109.5 . . ?
H01C C01W H01P 109.5 . . ?
H01G C01W H01P 109.5 . . ?
C01C C01X H01X 118.9 . . ?
C01Q C01X C01C 122.30(15) . . ?
C01Q C01X H01X 118.9 . . ?
C01G C01Y H01Y 118.8 . . ?
C026 C01Y C01G 122.38(17) . . ?
C026 C01Y H01Y 118.8 . . ?
C00L C01Z H01Z 119.7 . . ?
C02E C01Z C00L 120.70(17) . . ?
C02E C01Z H01Z 119.7 . . ?
C014 C020 H020 119.5 . . ?
C014 C020 C02G 120.94(16) . . ?
C02G C020 H020 119.5 . . ?
C01F C021 H021 120.1 . . ?
C028 C021 C01F 119.74(17) . . ?
C028 C021 H021 120.1 . . ?
C01M C022 H022 119.8 . . ?
C028 C022 C01M 120.43(17) . . ?
C028 C022 H022 119.8 . . ?
C01C C023 H02A 109.5 . . ?
C01C C023 H02B 109.5 . . ?
C01C C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01O C024 H024 119.8 . . ?
C02B C024 C01O 120.46(16) . . ?
C02B C024 H024 119.8 . . ?
C01K C025 H025 119.8 . . ?
C02F C025 C01K 120.37(17) . . ?
C02F C025 H025 119.8 . . ?
C01Y C026 C027 117.88(16) . . ?
C01Y C026 C02J 121.11(19) . . ?
C027 C026 C02J 121.0(2) . . ?
C01P C027 H027 118.9 . . ?
C026 C027 C01P 122.18(19) . . ?
C026 C027 H027 118.9 . . ?
C021 C028 H028 120.0 . . ?
C022 C028 C021 120.06(15) . . ?
C022 C028 H028 120.0 . . ?
C01R C029 H029 119.9 . . ?
C01R C029 C02B 120.17(16) . . ?
C02B C029 H029 119.9 . . ?
C01G C02A H02D 109.5 . . ?
C01G C02A H02E 109.5 . . ?
C01G C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C024 C02B C029 119.51(15) . . ?
C024 C02B H02G 120.2 . . ?
C029 C02B H02G 120.2 . . ?
C01N C02C H02H 119.8 . . ?
C02D C02C C01N 120.38(16) . . ?
C02D C02C H02H 119.8 . . ?
C02C C02D H02I 120.1 . . ?
C02G C02D C02C 119.84(16) . . ?
C02G C02D H02I 120.1 . . ?
C01Z C02E H02J 120.0 . . ?
C02F C02E C01Z 120.01(19) . . ?
C02F C02E H02J 120.0 . . ?
C025 C02F C02E 119.91(16) . . ?
C025 C02F H02K 120.0 . . ?
C02E C02F H02K 120.0 . . ?
C020 C02G H02L 120.0 . . ?
C02D C02G C020 119.98(17) . . ?
C02D C02G H02L 120.0 . . ?
C01Q C02H H02M 109.5 . . ?
C01Q C02H H02N 109.5 . . ?
C01Q C02H H02O 109.5 . . ?
H02M C02H H02N 109.5 . . ?
H02M C02H H02O 109.5 . . ?
H02N C02H H02O 109.5 . . ?
C01P C02I H02P 109.5 . . ?
C01P C02I H02Q 109.5 . . ?
C01P C02I H02R 109.5 . . ?
H02P C02I H02Q 109.5 . . ?
H02P C02I H02R 109.5 . . ?
H02Q C02I H02R 109.5 . . ?
C026 C02J H02S 109.5 . . ?
C026 C02J H02T 109.5 . . ?
C026 C02J H02U 109.5 . . ?
H02S C02J H02T 109.5 . . ?
H02S C02J H02U 109.5 . . ?
H02T C02J H02U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C003 C00A C008 -3.6(2) . . . . ?
C001 C003 C00A C01B 179.44(13) . . . . ?
C001 C003 C015 C01H 179.62(14) . . . . ?
C001 C004 C007 C008 -5.68(19) . . . . ?
C001 C004 C007 C01D 175.95(13) . . . . ?
C001 C004 C00P C017 -178.45(13) . . . . ?
C002 C005 C006 C00B 1.7(2) . . . . ?
C002 C005 C006 C00H -176.23(12) . . . . ?
C002 C005 C00T C01J 3.5(2) . . . . ?
C002 C009 C00E C00B 0.79(19) . . . . ?
C002 C009 C00E C016 -175.11(13) . . . . ?
C002 C009 C00F C001 -134.79(14) . . . . ?
C002 C009 C00F C00C 50.17(18) . . . . ?
C002 C00N C011 C01J 0.7(2) . . . . ?
C003 C001 C004 C007 7.89(19) . . . . ?
C003 C001 C004 C00P -169.28(12) . . . . ?
C003 C001 C00F C009 -133.13(14) . . . . ?
C003 C001 C00F C00C 41.8(2) . . . . ?
C003 C00A C01B C01L 2.1(2) . . . . ?
C003 C015 C01H C01L -0.3(2) . . . . ?
C004 C001 C003 C00A -3.30(19) . . . . ?
C004 C001 C003 C015 -178.01(13) . . . . ?
C004 C001 C00F C009 42.39(18) . . . . ?
C004 C001 C00F C00C -142.64(13) . . . . ?
C004 C007 C008 C00A -1.4(2) . . . . ?
C004 C007 C008 C00V 179.38(12) . . . . ?
C004 C007 C01D C01E 4.7(2) . . . . ?
C004 C00P C017 C01E 0.5(2) . . . . ?
C005 C002 C009 C00E 1.73(19) . . . . ?
C005 C002 C009 C00F -175.73(12) . . . . ?
C005 C002 C00N C011 3.6(2) . . . . ?
C005 C006 C00B C00E 0.9(2) . . . . ?
C005 C006 C00B C00S 179.12(13) . . . . ?
C005 C006 C00H C00D 75.68(18) . . . . ?
C005 C006 C00H C00Q -101.47(16) . . . . ?
C005 C00T C01J C011 0.8(2) . . . . ?
C006 C005 C00T C01J -175.68(14) . . . . ?
C006 C00B C00E C009 -2.1(2) . . . . ?
C006 C00B C00E C016 174.00(13) . . . . ?
C006 C00B C00S C01I -176.42(14) . . . . ?
C006 C00H C00Q C00U -1.6(2) . . . . ?
C006 C00H C00Q C00W 177.27(14) . . . . ?
C007 C004 C00P C017 4.3(2) . . . . ?
C007 C008 C00A C003 6.0(2) . . . . ?
C007 C008 C00A C01B -177.10(13) . . . . ?
C007 C008 C00V C018 79.57(18) . . . . ?
C007 C008 C00V C01Q -101.24(17) . . . . ?
C007 C01D C01E C017 0.1(2) . . . . ?
C008 C007 C01D C01E -173.64(14) . . . . ?
C008 C00A C01B C01L -174.92(14) . . . . ?
C008 C00V C018 C010 178.99(14) . . . . ?
C008 C00V C018 C01W -1.0(2) . . . . ?
C008 C00V C01Q C01X -178.09(15) . . . . ?
C008 C00V C01Q C02H 2.7(2) . . . . ?
C009 C002 C005 C006 -3.0(2) . . . . ?
C009 C002 C005 C00T 177.78(12) . . . . ?
C009 C002 C00N C011 -179.84(14) . . . . ?
C009 C00E C016 C01T 179.88(14) . . . . ?
C00A C003 C015 C01H 4.7(2) . . . . ?
C00A C008 C00V C018 -99.69(17) . . . . ?
C00A C008 C00V C01Q 79.50(19) . . . . ?
C00A C01B C01L C01H 2.5(2) . . . . ?
C00B C006 C00H C00D -102.19(16) . . . . ?
C00B C006 C00H C00Q 80.66(19) . . . . ?
C00B C00E C016 C01T 3.9(2) . . . . ?
C00B C00S C01I C01T 1.3(2) . . . . ?
C00C C00I C00M C00X -178.45(14) . . . . ?
C00C C00K C013 C00R -1.9(2) . . . . ?
C00C C00K C013 C01U -179.08(14) . . . . ?
C00C C00K C019 C01S 176.69(15) . . . . ?
C00D C00H C00Q C00U -178.73(14) . . . . ?
C00D C00H C00Q C00W 0.1(2) . . . . ?
C00D C00J C00O C01F 43.8(2) . . . . ?
C00D C00J C00O C01M -128.18(15) . . . . ?
C00D C00J C00Z C00L 178.83(14) . . . . ?
C00D C00J C00Z C00W 0.6(2) . . . . ?
C00E C009 C00F C001 47.77(18) . . . . ?
C00E C009 C00F C00C -127.26(14) . . . . ?
C00E C00B C00S C01I 1.9(2) . . . . ?
C00E C016 C01T C01I -0.8(2) . . . . ?
C00F C001 C003 C00A 172.29(12) . . . . ?
C00F C001 C003 C015 -2.4(2) . . . . ?
C00F C001 C004 C007 -167.83(12) . . . . ?
C00F C001 C004 C00P 15.00(19) . . . . ?
C00F C009 C00E C00B 178.25(13) . . . . ?
C00F C009 C00E C016 2.4(2) . . . . ?
C00F C00C C00I C00G -171.27(13) . . . . ?
C00F C00C C00I C00M 10.4(2) . . . . ?
C00F C00C C00K C013 173.70(13) . . . . ?
C00F C00C C00K C019 -0.1(2) . . . . ?
C00G C00I C00M C00X 3.2(2) . . . . ?
C00G C00R C00Y C01G -91.02(18) . . . . ?
C00G C00R C00Y C01P 90.93(19) . . . . ?
C00G C00R C013 C00K 4.1(2) . . . . ?
C00G C00R C013 C01U -178.77(14) . . . . ?
C00G C012 C01A C00X 1.1(2) . . . . ?
C00H C006 C00B C00E 178.70(12) . . . . ?
C00H C006 C00B C00S -3.0(2) . . . . ?
C00H C00D C00J C00O 172.82(14) . . . . ?
C00H C00D C00J C00Z -1.8(2) . . . . ?
C00H C00Q C00U C01O -112.90(17) . . . . ?
C00H C00Q C00U C01R 68.1(2) . . . . ?
C00H C00Q C00W C00Z -1.3(2) . . . . ?
C00H C00Q C00W C014 178.99(14) . . . . ?
C00I C00C C00F C001 47.2(2) . . . . ?
C00I C00C C00F C009 -137.85(14) . . . . ?
C00I C00C C00K C013 -2.8(2) . . . . ?
C00I C00C C00K C019 -176.60(14) . . . . ?
C00I C00G C00R C00Y 176.28(14) . . . . ?
C00I C00G C00R C013 -1.6(2) . . . . ?
C00I C00G C012 C01A 2.3(2) . . . . ?
C00I C00M C00X C01A 0.1(2) . . . . ?
C00J C00D C00H C006 -175.82(14) . . . . ?
C00J C00D C00H C00Q 1.4(2) . . . . ?
C00J C00O C01F C021 -170.38(14) . . . . ?
C00J C00O C01M C022 169.96(14) . . . . ?
C00K C00C C00F C001 -129.22(15) . . . . ?
C00K C00C C00F C009 45.7(2) . . . . ?
C00K C00C C00I C00G 5.2(2) . . . . ?
C00K C00C C00I C00M -173.05(13) . . . . ?
C00K C013 C01U C01V 3.6(2) . . . . ?
C00K C019 C01S C01V 0.9(3) . . . . ?
C00L C01K C025 C02F 1.4(3) . . . . ?
C00L C01Z C02E C02F 0.6(3) . . . . ?
C00M C00X C01A C012 -2.4(2) . . . . ?
C00N C002 C005 C006 173.67(12) . . . . ?
C00N C002 C005 C00T -5.56(19) . . . . ?
C00N C002 C009 C00E -174.73(12) . . . . ?
C00N C002 C009 C00F 7.8(2) . . . . ?
C00N C011 C01J C00T -2.9(2) . . . . ?
C00O C00J C00Z C00L 4.6(2) . . . . ?
C00O C00J C00Z C00W -173.60(14) . . . . ?
C00O C01F C021 C028 -0.1(2) . . . . ?
C00O C01M C022 C028 0.6(2) . . . . ?
C00P C004 C007 C008 171.63(12) . . . . ?
C00P C004 C007 C01D -6.74(19) . . . . ?
C00P C017 C01E C01D -2.8(2) . . . . ?
C00Q C00U C01O C024 -177.50(15) . . . . ?
C00Q C00U C01R C029 176.85(15) . . . . ?
C00Q C00W C00Z C00J 0.9(2) . . . . ?
C00Q C00W C00Z C00L -177.34(14) . . . . ?
C00Q C00W C014 C01N -118.78(16) . . . . ?
C00Q C00W C014 C020 60.1(2) . . . . ?
C00R C00G C00I C00C -3.1(2) . . . . ?
C00R C00G C00I C00M 175.23(14) . . . . ?
C00R C00G C012 C01A -177.25(15) . . . . ?
C00R C00Y C01G C01Y -178.86(13) . . . . ?
C00R C00Y C01G C02A -0.5(2) . . . . ?
C00R C00Y C01P C027 177.51(14) . . . . ?
C00R C00Y C01P C02I -2.9(2) . . . . ?
C00R C013 C01U C01V -173.59(16) . . . . ?
C00S C00B C00E C009 179.59(12) . . . . ?
C00S C00B C00E C016 -4.31(19) . . . . ?
C00S C01I C01T C016 -1.9(2) . . . . ?
C00T C005 C006 C00B -179.13(13) . . . . ?
C00T C005 C006 C00H 3.0(2) . . . . ?
C00U C00Q C00W C00Z 177.58(14) . . . . ?
C00U C00Q C00W C014 -2.2(2) . . . . ?
C00U C01O C024 C02B 0.1(3) . . . . ?
C00U C01R C029 C02B 1.3(3) . . . . ?
C00V C008 C00A C003 -174.78(12) . . . . ?
C00V C008 C00A C01B 2.2(2) . . . . ?
C00V C01Q C01X C01C -1.3(3) . . . . ?
C00W C00Q C00U C01O 68.3(2) . . . . ?
C00W C00Q C00U C01R -110.76(17) . . . . ?
C00W C014 C01N C02C 178.23(15) . . . . ?
C00W C014 C020 C02G -178.35(15) . . . . ?
C00Y C00R C013 C00K -173.80(14) . . . . ?
C00Y C00R C013 C01U 3.4(2) . . . . ?
C00Y C01G C01Y C026 1.2(2) . . . . ?
C00Y C01P C027 C026 1.5(2) . . . . ?
C00Z C00J C00O C01F -141.90(15) . . . . ?
C00Z C00J C00O C01M 46.1(2) . . . . ?
C00Z C00L C01K C025 -179.94(14) . . . . ?
C00Z C00L C01Z C02E 178.98(15) . . . . ?
C00Z C00W C014 C01N 61.5(2) . . . . ?
C00Z C00W C014 C020 -119.67(17) . . . . ?
C010 C01C C01X C01Q 0.5(2) . . . . ?
C012 C00G C00I C00C 177.27(14) . . . . ?
C012 C00G C00I C00M -4.3(2) . . . . ?
C012 C00G C00R C00Y -4.2(2) . . . . ?
C012 C00G C00R C013 178.01(14) . . . . ?
C013 C00K C019 C01S 2.7(2) . . . . ?
C013 C00R C00Y C01G 86.83(19) . . . . ?
C013 C00R C00Y C01P -91.21(18) . . . . ?
C013 C01U C01V C01S 0.0(3) . . . . ?
C014 C00W C00Z C00J -179.37(14) . . . . ?
C014 C00W C00Z C00L 2.4(2) . . . . ?
C014 C01N C02C C02D 0.3(3) . . . . ?
C014 C020 C02G C02D 0.0(3) . . . . ?
C015 C003 C00A C008 171.45(13) . . . . ?
C015 C003 C00A C01B -5.52(19) . . . . ?
C015 C01H C01L C01B -3.5(2) . . . . ?
C018 C00V C01Q C01X 1.1(2) . . . . ?
C018 C00V C01Q C02H -178.05(16) . . . . ?
C018 C010 C01C C01X 0.4(2) . . . . ?
C018 C010 C01C C023 179.68(14) . . . . ?
C019 C00K C013 C00R 172.35(14) . . . . ?
C019 C00K C013 C01U -4.9(2) . . . . ?
C019 C01S C01V C01U -2.4(3) . . . . ?
C01C C010 C018 C00V -0.6(2) . . . . ?
C01C C010 C018 C01W 179.42(14) . . . . ?
C01D C007 C008 C00A 177.00(13) . . . . ?
C01D C007 C008 C00V -2.3(2) . . . . ?
C01F C00O C01M C022 -2.1(2) . . . . ?
C01F C021 C028 C022 -1.5(2) . . . . ?
C01G C00Y C01P C027 -0.5(2) . . . . ?
C01G C00Y C01P C02I 179.08(16) . . . . ?
C01G C01Y C026 C027 -0.3(3) . . . . ?
C01G C01Y C026 C02J -179.91(16) . . . . ?
C01K C00L C00Z C00J 62.5(2) . . . . ?
C01K C00L C00Z C00W -119.33(16) . . . . ?
C01K C00L C01Z C02E -0.2(2) . . . . ?
C01K C025 C02F C02E -1.0(3) . . . . ?
C01M C00O C01F C021 1.8(2) . . . . ?
C01M C022 C028 C021 1.2(2) . . . . ?
C01N C014 C020 C02G 0.5(2) . . . . ?
C01N C02C C02D C02G 0.2(3) . . . . ?
C01O C00U C01R C029 -2.2(2) . . . . ?
C01O C024 C02B C029 -1.0(3) . . . . ?
C01P C00Y C01G C01Y -0.8(2) . . . . ?
C01P C00Y C01G C02A 177.54(15) . . . . ?
C01Q C00V C018 C010 -0.2(2) . . . . ?
C01Q C00V C018 C01W 179.80(14) . . . . ?
C01R C00U C01O C024 1.5(2) . . . . ?
C01R C029 C02B C024 0.4(3) . . . . ?
C01Y C026 C027 C01P -1.1(3) . . . . ?
C01Z C00L C00Z C00J -116.74(17) . . . . ?
C01Z C00L C00Z C00W 61.5(2) . . . . ?
C01Z C00L C01K C025 -0.7(2) . . . . ?
C01Z C02E C02F C025 0.1(3) . . . . ?
C020 C014 C01N C02C -0.7(2) . . . . ?
C023 C01C C01X C01Q -178.74(16) . . . . ?
C02A C01G C01Y C026 -177.12(16) . . . . ?
C02C C02D C02G C020 -0.4(3) . . . . ?
C02H C01Q C01X C01C 177.87(17) . . . . ?
C02I C01P C027 C026 -178.10(17) . . . . ?
C02J C026 C027 C01P 178.52(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.152 -0.733 1074.2 163.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.275
_oxdiff_exptl_absorpt_empirical_full_min 0.452
